American Crystallographic Association ACA 2012

American Crystallographic Association

Number 4 Winter 2011

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Table of Contents

2 President’s Column ACA Fellows Guidelines for Nominations 3 News from Canada Intense Impact... The Future of CRYSTALS On the cover- see page16 4-5 News from South America - School in Uruguay 6-10 ACA Living History - Jenny Glusker 12-16 News and Awards 16 What's on the Cover Index of Advertisers 18-19 Herb Hauptman (1917-2011) 19 Calls for ACA Nominations 20 Bob Snyder (1941-2011) 22 Hiro Tsuruta (1962-2011)

C 24-25 PDB 40th Anniversary Symposium 26 ACA 2011 Workshop on Symmetry Mode Analysis M 27 Puzzle Corner Y Contributors to this Issue CM 28-31 Book Reviews MY 33-35 Election Results for ACA Offices - 2012 ACA 2012 Award Winners CY 36 ACA Corporate Members

CMY 37-46 2011 ACA & USNCCr Travel Award Winners

K 47-48 Contributors to ACA Award Funds 49-51 ACA 2012 - Boston- Preview 52 Calendar of Future Meetings see things you’ve Announcing: ACA 2012 Small Molecule Course never seen before Election Results

Contributions to ACA RefleXions may be sent to either of the Editors: Please address questions pertaining to advertisements, membership inquiries, or use of the ACA mailing list to: Connie (Chidester) Rajnak...... Judith L. Flippen-Anderson 4210 Old Field Trail...... 3521 Launcelot Way Marcia J. Colquhoun, Director of Administrative Services The New D8 VENTURE for Structural Biology Kalamazoo, MI 49008...... Annandale, VA 22003 American Crystallographic Association P.O. Box 96, Ellicott Station tel. 269-342-1600 ...... tel. 703-346-2441 Buffalo, NY 14205 Bring the synchrotron to your home lab with a compact system that has proven high performance, easy operation, [email protected]...... [email protected] tel: 716-898-8692; fax: 716-898-8695 quick alignment, and the brightest and most stable microfocus rotating anode. These eye-popping features make [email protected] Photographer: Peter Müller Book Reviews: Joe Ferrara the D8 VENTURE the choice that delivers impact. In addition, the D8 VENTURE offers low maintenance, fantastic Historian: Virginia Pett service support, and maximum uptime. Puzzle Corner: Frank Fronczek

Contact us for a personal system demonstration – seeing is believing! www.bruker.com/d8venture Deadlines for contributions are: February 1 (Spring), May 1 (Summer), August 1 (Fall) and November 1 (Winter) ACA RefleXions (ISSN 1058-9945) Number 4 2011. Published four times per year in the spring, summer, fall and winter for the membership of the American Crystallographic Association, P.O. Box 96, Ellicott Station, Buffalo, NY 14205-0096. Membership in the ACA includes a non-deductible Crystallography charge of $1.75 from membership dues to be applied to a subscription to the ACA RefleXions. Periodicals postage paid at Buffalo, New York. POST- Innovation with Integrity MASTER: Send address changes to ACA, P.O.Box 96, Ellicott Station, Buffalo, NY, 14205-0096. President's Column - Nominations for ACA Fellows Winter 2011

It hardly seems possible, but the Nomination Procedure for ACA Fellows year has just sped by and this is my final column for RefleXions. It’s been a very rewarding year for me, 1. A call for nominations for ACA Fellows will be published highlighted by a number of important in the winter edition of RefleXions and on the ACA website. milestones including our extremely Nominations are solicited from any member (including retired successful meeting in New Orleans members) of the ACA. and the selection of the inaugural 2. Nominations can be submitted at any time to the Buffalo class of ACA Fellows. I have heard office. The closing date for any given year is February 28th. back from a number of our Fellows, 3. After February 28th, current Fellows will be polled for their and they have emphasized how much evaluations of all nominations submitted since March 1st of the they appreciate receiving this honor preceding year. The new class of Fellows will be appointed by from their ACA colleagues. At its Council based on the compiled results. fall meeting the Council finalized procedures for selecting future ACA Fellows (see next column), 4. Self-nominations will not be accepted. and we look forward to welcoming a new class of Fellows each 5. Nominations must include the following information about year beginning in 2012. the nominee: Plans are progressing for our 2012 meeting, which will be a. Name, contact information (address, telephone held in Boston July 28 – August 1, 2012. Program Chairs number, email address), and professional affiliation. Bruce Foxman and Bruce Noll are well along in their endeavors, b. Nominees are expected to be members of ACA in they are planning an outstanding scientific program that will good standing. Under exceptional circumstances kick off with a full schedule of workshops before the opening Council may waive this requirement. reception on Saturday, July 28. Local chair Peter Müller is hard c. Brief educational background. at work behind the scenes to make sure that everything runs like clockwork . The ACA’s major award winners for 2012 – John d. Professional history (positions, appointments, Spence (Buerger), Emmanuel Skordalakes (Etter), Ron Hamlin awards, honors). (Supper), and Paul Fenter (Warren), will be present in Boston e. Membership in other scientific organizations. to deliver their award lectures. Please note that Boston will be f. Service to the ACA and crystallography. our first meeting using the newly adopted Sunday – Wednesday 6. Nominations must include the following information about format for the main scientific program. the sponsor: Breaking News: We will be going back to Hawaii for ACA a. Name, contact information (address, telephone 2013. As we did in 2006 we will be using the Sheraton Waikiki number, email address), and professional affiliation. as the headquarters hotel and rooms for students and postdocs . will be available at the Princess Kaiulani (www.sheraton-waikiki. b. Must be a current ACA member in good standing com). The dates will be Saturday July 20 – Wednesday July 24, The ACA office will confirm the sponsor’s 2013. Mark your calendars now! membership status. ACA Secretary Carrie Wilmot, RefleXions co-editor Judy 7. In addition to that of the sponsor, two further letters of Flippen Anderson, and I recently had the pleasure of attending support must be included. The letters must clearly state how the PDB40 Symposium, which was held at Cold Spring Harbor the nominee’s research over a sustained period of time has had Laboratory from October 28 – 30 to commemorate the 40th a significant impact on his/her field and detail how the nominee anniversary of the Protein Data Bank. Many leading figures in has contributed to the ACA. structural biology attended the meeting and presented fascinating perspectives on the past, present, and future of the PDB. I extended Announcement from the Editors: Our volunteer News & hearty congratulations on behalf of the ACA and our members to Awards Editor, Bomina Yu has resigned to take a new job. Con- the symposium organizers and to the entire Worldwide PDB team. sequently, Judy and Connie find themselves without a volunteer In closing I would like to thank the ACA’s fabulous headquarters for this job. Anyone wishing to apply for this position should staff, Marcia Colquhoun, Crystal Towns, and Kristina Vitale for contact either Judy: [email protected] or Connie: con- their tireless work throughout the year on our behalf. We also owe [email protected]. a great debt of gratitude to Bill Duax, S.N. Rao, and especially all the super volunteers (see page 1) who make RefleXions the premier publication that it has become. Eratta: on page 44 of the Fall issue, Brad Fulfer’s name is Best wishes to you and to your families for a wonderful misspelled twice, once in the figure caption and also in the text. holiday season! It’s Fulfer (with an F), not Fuller. Tom Koetzle

2 News from Canada / CRYSTALS Winter 2011

News From Canada instruments. That’s why I find ACA meetings well worth the time and money, even when both are in short supply. I hope to How do you decide which meetings to see you there! attend? In Canada, as elsewhere, research funding is becoming more and more pre- Note: an update on Canadian politics since my last column in cious. Given the choices we have to make, the summer 2011 RefleXions: the leader of the official opposition travel is probably the first area that gets New Democratic Party, Jack Layton, unfortunately succumbed cut in difficult times, and what travel we to cancer on August 22nd. The NDP made major gains in the do has to be cost-effective in enhancing election, particularly in Quebec, largely fuelled by Layton’s per- our research and teaching. sonality and charisma. The NDP has few MPs with Parliamentary experience, and now both main opposition parties, the Liberals The way I think about it, there are and NDP, have Interim Leaders. How this vacuum is filled will two main types of meetings, those that be a very interesting story to follow in the coming months. focus on methodology and techniques, and those that are focused on an area of science, whether it be David Rose biology, chemistry, materials, etc. While there is overlap between them, these types of meetings serve different purposes and con- stituencies. There is also the question of size. Many of us prefer intimate meetings of 100-200 people whereas others feel that The Future of CRYSTALS larger meetings give more bang-for-the-buck, as there is more The CRYSTALS program choice of scientific sessions and the opportunity to meet more is widely used by chemical colleagues. Like others, I like to mix it up and attend all types, crystallographers involved with as much as budget allows. running analytical services, While a column in RefleXions is ceertainly preaching to the research and teaching. It has been converted, I recommend that the ACA meeting be included on under continuous development my colleagues’ schedules on a regular basis. Those of us in the since the first FORTRAN macromolecular field, and surely this is also true in other fields, versions were created by John Rollett and Bob Carruthers are finding that more and more automation and pre-packaged during the 1970’s. A large number of people have contributed laboratory practices and reagents, to say nothing of remote code or concepts for dealing with specific crystallographic data collection and structure solution, has resulted in a grow- problems, leading to a richness of procedures. A small number ing generation of scientists “doing structures” with little or no of people, in particular Paul Betteridge, Lisa Pearce and Richard appreciation of the technique. As we move further from our Cooper have made substantial changes to the infra-structure to crystallographic community and focus more on “the Biology” ensure that the program remains suitable for modern users. As (or “the Chemistry”), guided no doubt by grant review commit- well as the monolithic code in CRYSTALS, the program also tees and institutional pressures, we lose not just the excitement acts as a convenient interface to programs dealing with cifs and and “Eureka moment” that comes with determining a brand new several diffractometer data files. It also links smoothly with structure, but also the unusual level of cohesion and collegial- checkCIF, PLATON, SIR92, SIR2011, Superflip, SHELXS, ity that has characterized the field of crystallography. There is Mercury, Mogul, and MCE (an electron density visualiser). My certainly a persuasive argument that most structures can be done own role has been to generally look after the code, to respond nowadays with the press of a button and with our sophisticated to users requests and comments and run an e-mail help desk. quality control software, most of these are “right”. But it sure Following my retirement in September 2011, I hope to continue takes a lot of the fun out of it. to be involved with CRYSTALS. We in Canada do not have a national meeting devoted to dif- After a period working with Oxford Diffraction and carrying fraction techniques; the ACA is our home. Canadians have been out research into small-molecule docking with macromolecules represented on Council for many years, starting with I. David at InhibOx, Richard Cooper ([email protected]. Brown in 1992, and we have our own Division of the ACA. Several uk) has returned to Oxford to be my successor as head of The Canadians have served as ACA President (Louis Delbaere, Penny Chemical Crystallography Laboratory. In addition to all his other Codding and Carol Huber). Nevertheless, with the exception responsibilities, he plans to continue to look after CRYSTALS, of the Toronto and Montreal meetings, attendance by Canadians and when time permits re-develop and extend it. Existing has hovered between 30-50 (4-6% of attendees) since the early CRYSTALS users can be confident that it will be maintained 1990’s, despite a vastly increased crystallographic community. into the foreseeable future, and non-users looking for a single integrated work environment might like to try the program. Although a high quality scientific program is important, many Oxford University has made the installation kit available for of us get as much out of informal chats in the hallways, the commercial and non-commercial uses without cost from our exhibitor/poster area plus, of course, the bar. Science is a social website: www.xtl.ox.ac.uk. Contact Richard for more details. activity; personal interactions are critical to disseminating our own results, learning about those of others, and maximizing our effectiveness by keeping current with the latest techniques and David Watkin

3 News from South America - Meeting in Uruguay Winter 2011

International School on Fundamental Crystallography Nacional de La Plata, Argentina). A session on the crystallographic followed by a one-day Workshop on Representation Theory tools included in the Bilbao Crystallography Server was presented of Space Groups (ISFC2010). Facultad de Química, by Mois Ilia Aroyo. It was preceded by a one day preparatory Universidad de la República, Montevideo, Uruguay, session on matrix algebra and Fourier transform taught by Ricardo November 29 to December 4, 2010 Faccio, Leopoldo Suescun (University of Uruguay), Ernesto Estévez-Rams and Mois Ilia Aroyo that was intended as a refresher ISFC2010 was co-organized by the MaThCryst Commission of basic concepts for advanced participants and an introduction of the IUCr and the Crystallography, Solid State and Materials to new tools for undergraduate and masters students. The school Laboratory of the Facultad de Química (Cryssmat-Lab/ was followed by a one-day workshop on representation theory of FQ), University of Uruguay. The School was sponsored by space groups, organized by Aroyo, that introduced this complex the University of Uruguay (Facultad de Química, CSIC and topic to advanced participants. CINQUIFIMA), the IUCr, PEDECIBA and ANII (Uruguay), the ACA and the ICDD. Sixty five percent of the funds available Five poster awards donated by the ACA (consisting of a were used to directly support students and young scientists. complimentary student membership for 2011) were given to the best posters as judged by the school lecturers to (shown from top to bottom in the photos on the next page) Luciana Fernández Werner (University of Uruguay, Montevideo); Nicolás Ignacio Neuman (Universidad Nacional del Litoral, Santa Fe, Argentina); Rodrigo Correa (Universidade Federal de São Carlos, São Carlos, Brazil), Hugo Javier Serrano Posada (Instituto de Biotecnología, UNAM, Cuernavaca, Morelos, Mexico) and Lorraine Andrade Malaspina (Universidade Federal de Goiás, Goiania, Brazil). A special poster prize was awarded to Eduardo Bittar (Laboratorio Nacional de Luz Síncrotron, Campinas, Brazil). A total of 50 participants, from Argentina, Brazil, Chile, School organizers Leopoldo Suescun, Mois Aroyo and Colombia, México and Uruguay, with backgrounds in structural Massimo Nespolo. biology, mathematics, chemistry, physics, materials science and The purpose of the school was to introduce participants mineralogy attended the week-long event that also included 30 to crystallography and, therefore, focused mainly on basic poster presentations from all the mentioned countries. There was mathematical aspects of crystallography. The participants were significant interaction among attendees as they shared intense 8 instructed in the derivation of all the information contained hour days of lectures, coffee, lunch and two social events where in the International Tables for Crystallography Volume A by the typical “candombe” music was played and danced by local Massimo Nespolo (Nancy University, France) and Mois Ilia artists and participants and enjoyed by everyone. Aroyo (University of the Basque Country, Spain); an introduction The event has been deemed a success by the organizers, to crystallography in reciprocal space by Ernesto Estévez- lecturers and participants. Undergraduate students in biology, Rams (Havana University, Cuba) and Eduardo Granado chemistry and physics were introduced to symmetry and PhD (UNICAMP, Brasil); and structure determination from single students and post-docs acquired insight into the foundations crystal x-ray diffraction data by Alberto Echeverría (Universidad

4 News from South America - Meeting in Uruguay Winter 2011

of crystallography. The lecturers praised the students will to solve all the exercises presented during the lectures and students appreciated the didactical ability and No Compromise strength of the professors who lectured for hours without losing the attention of the participants. Performance The full results of the anonymous evaluation filled out by participants at New, fast the end of the course can be found at the Frame Transfer Technology ISFC2010 web site (cryssmat.fq.edu.uy/ only from Rayonix for ISFC2010); the following excerpts have been extracted from participants' replies shutterless data collection to the question Please, give your general impression about the event. • Exclusive! “The ISFC-2010 exceeded greatly my One millisecond dead time expectations. The speakers were renowned • Exclusive! specialists and were clear and made sure that the students were understanding their No gaps between modules lecture. From my past participation on • Exclusive! other schools on other physics subjects I Software selectable pixel size can affirm that the ISFC-2010 was the best and frame rate I have attended. I think that the success of this school is due to the fact it has been going • Highest Resolution on all over the world for many years and • Highest Quantum Efficiency it should go on for many years to come.” • Superb Reliability “I think it was very good. Both from the academic and the organizational points of view.” “The event was perfect. The themes discussed on ISFC2010 are very important in crystallography. There were some hard concepts on these fundamental themes and the professors chosen for these are very professional. The city chosen for the event had many tourist attractions and the people were very enjoyable.” Pictures of the event can be found at: picasaweb.google.com/isfc2010/ Isfc2010# The next school (ISFC2012) is planned in Uberlandia, Brazil, in October 2012. For up-to-date information, www. crystallography.fr/mathcryst/

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Jenny Pickworth Glusker’s work on the hexacarboxylic acid that she wanted to teach rather than do research, and it was a joy to go to her classes. I still write to her; she is in her derivative of vitamin B12 in Dorothy Hodgin’s laboratory at Oxford revealed the structure of the corrin ring. At the 90s. My interest in chemistry had started when I found a book Institute for Cancer Research in Philadelphia where she was on incompatible medications among my mother’s medical first a member of Lindo Patterson’s lab and later a principal textbooks. It explained the chemical processes that resulted when two pills interact unfavorably for the patient. I then investigator, she continued her interest in B12 structures. Her research focus has included small-molecule compounds acquired a chemistry set that was stored under my bed and was related to cancer, the structural aspects of the Krebs cycle and able to mix chemicals and make wonderfully colored solutions citrates, metal-ion coordination in proteins, the interaction and evil-smelling products. Thank goodness I survived that of ligands with metal ions, and the enzymes aconitase and hobby. However, it made me sure that I wanted to be a chemist. xylose isomerase. She is the recipient of many awards, notably Chance then played a role in my life. Every day, before the Fankuchen Award of the ACA and the Garvan Medal of classes, the entire school of about 700 students (girls only, in the American Chemical Society. Her many professional those days high schools were generally not coeducational) met contributions include serving as President of the ACA in 1979 in a large hall. One day, in 1947, the principal announced that and as editor of Acta Crystallographica D (macromolecules). she had finally received her full PhD degree from Cambridge One of Jenny’s major interests is crystallography education; the University. She explained that, until that date, women students 3rd edition of the popular textbook Crystal Structure Analysis: A who passed all the requirements for an academic degree did not Primer by Glusker & Trueblood appeared in 2010. She is the receive the full recognition that men did. Now the university co-author or co-editor of a number of books on crystallography would finally accept them as members of the university with and the history of crystallography. degrees, as for men. The principal wanted us to celebrate with her. I, however, was puzzled. Why should it matter whether you As a child I lived in England in the were a woman or a man if you did the same work? I looked up industrial city of Birmingham. Both of the situation for Oxford University and found they gave degrees my parents were medical doctors and and full university membership to women from 1920 on, so I encouraged me in my studies. My mother announced I would try to go to Oxford. But my high school had wanted to study foreign languages, but teachers all said that they sent science students to Cambridge she was in high school in the middle of and did not know too much about chemistry at Oxford. In World War I and there was, by then, a great shortage of young addition my parents stepped in and said I should go to medical men available to go to medical school because so many of them school (which I could do directly from high school). To deal were already at war. So, it was decided to send girls in high school with good grades to medical school. My mother became a medical student at Glasgow University in 1916. The university Revolutionary Tools for Crystallography had been granting medical degrees to women since the 1890s, but was not used to such large numbers of women students in their medical school classes — about half of her graduating class in 1920 was female. She told me that the professors had Dual-Thickness MicroMounts™ to change the mnemonics so that they would be more suitable for such mixed classes. By the time that she graduated the “Crystal handling just got easier.” war was over, and she went to Dublin, Ireland, and worked there during the social unrest in the early 1920s. Finally she accepted a medical post in Birmingham, England, where she met and, after a few years, married my father. From then on she stayed at home to raise her children — my sister who studied history (not a science, said my father), a brother who became a general practitioner and me. Although she was not allowed by the medical community to compete with other doctors in the area, my mother would substitute for local doctors if they had to be away from their practice for any reason. She was very  Lowest X-ray Background frustrated that she could not continue with a career that she had put so much energy into. For this reason I decided that I would  Greater Rigidity find a way to continue working, even if I had children. So,  Easier Harvesting in my background, many of my parents’ friends were women  Easier Auto-Centering doctors and it was assumed that I would become one. But I had other ideas. The school that I went to, a public  Lower Vibration school in the American sense of the word, was newly built, and Maximum Durability had excellent scientific laboratories and a chemistry teacher (Yvonne Way) who inspired me. She had a PhD, but decided The world’s most advanced tools for protein and small molecule crystallography. www.mitegen.com 6 ACA Living History - Jenny Glusker Winter 2011 with these problems I made a pact with my father that if I could diffraction. Dorothy was already well-known for her structural get into Oxford University that year I would study chemistry. If work on cholesterol while working with J. D. Bernal. She was not I would go to medical school (and not complain). the first to show that it is possible for protein crystals to give Mindful of my aims, I set off for Oxford to take the good diffraction patterns, and, particularly, she determined entrance exams at Somerville College, the most academic of the chemical formula of penicillin by x-ray diffraction studies the women’s colleges in Oxford University. It was necessary in the days when structure determination was very difficult. to take a practical chemistry examination in a laboratory, and Dorothy’s laboratory and workrooms were in the Oxford the test was to identify an unknown material (in the days of University Museum of Natural History that had been built with hydrogen sulfide which invariably caused a splitting headache). the help of the artist John Ruskin. We had desks in the very room This “unknown material” consisted of beautiful crystals, in which, as commemorated by a plaque on the walls, Thomas but, because I had spent many hours helping my father, an Henry Huxley defended Darwin’s recently published theory amateur photographer, in his dark room, I knew immediately of evolution by natural selection against the Right Reverend what they were. They were crystals of sodium thiosulfate or Samuel Wilberforce, the then Bishop of Oxford. This took place “hypo,” used in fixing solutions in photography. During this at a meeting of the British Association in 1860. Dorothy’s lab practical entrance examination every chemical I added to the was a busy one and she shared it with Herbert (“Tiny”) Powell “unknown material” caused sulfur to precipitate. What a mess! who was famous for his work on clathrate structures. Jack The person at Somerville who supervised me during the exam Dunitz, who, in 1948, had determined the crystal structure of and then interviewed me for college was Dorothy Hodgkin, a calciferol derivative, at a crystallographer and future Nobel Prize winner. During my that time the most complex interview with her I explained about the pact with my father. structure determined by Well, I was accepted by Oxford University. Many years later x-ray crystallography, I asked Dorothy Hodgkin if I got accepted to Oxford because was there when I first I correctly guessed the identity of the unknown material. She started research. Jack was said that was not the case, but that she had noted that I knew working in an elevated area how to deal with the sulfur that precipitated every time any new in the lab that contained chemical was added. the microscopes for crystal The chemistry course at Oxford took three years, and if viewing, but he was about to one wanted a classified degree, one did an additional year’s go to Caltech. David Sayre research. I had a marvelous time. Dorothy Hodgkin was my had recently left the lab, tutor and we spent many hours in one-on-one weekly tutorials. but everyone was excited She was an ideal role model with three children and a supportive about his squaring method husband who was at Balliol College. Her home was a haven for solving structures. for many visiting scientists and it was always interesting to visit Most of the other people her there. For my tutorials Dorothy would insist that I read and in the lab were working on comment on all the original papers relevant to the subject she the structure of insulin or had chosen for my essay that week, so I spent much time in vitamin B12. Work on this the Radcliffe Science Library. The laboratory experiences were vitamin, the antipernicious good, but some of the buildings seemed antique compared with Jenny in her laboratory at ICR anemia factor, and some of those that we had at high school. The design for the 100-year- about 1980. The DNA model was its derivatives, had been in old octagonal inorganic chemistry laboratory (later replaced) built by Ann Geale Diamond (Bob progress in Dorothy’s lab came from the Abbot's Kitchen in Glastonbury Abbey and it had Diamond's wife). Ann grew up in for a few years, particularly a high ceiling with wooden rafters. For my research year I chose the next street to Jenny in England by John H. Robertson, to work with Harold W. Thompson, an infrared spectroscopist and they went through the same June Broomhead (later who was interested in details of molecular structure. Under schools and college. After the Lindsey), Maureen Mackay his tutelage I determined the interatomic distance in deuterium model arrived, Jenny learned and Clara Brink (later chloride, for comparison with that of hydrogen chloride being that Ann had made model when Shoemaker). John White studied by another member of the laboratory. Then I worked on she worked for a model-building at Princeton University was some more complicated molecules, methyl halides, but could company in Cambridge, England. working independently only measure moments of inertia and not distances between on the same structure, and atoms. However I also met my future husband, Donald Glusker, he collaborated with Dorothy on this throughout the years. a Rhodes scholar from the University of California, Berkeley, Dorothy had decided at that time that no one should work on who was working in the same lab on the spectroscopy of the much larger insulin molecule for a graduate degree because charge-transfer complexes. there was no guarantee that good results could be obtained for High-resolution infrared spectroscopy was not, at that it at that time. time, giving me the information that I wanted. So I started my Shortly after I had started graduate work some deep red graduate work in the laboratory of Dorothy Hodgkin, with the crystals arrived in the lab from Cambridge University. They aim of learning how to determine molecular structure by x-ray were of a degradation product of vitamin B12 for which the

7 ACA Living History - Jenny Glusker Winter 2011

5:6-benzimidazole, D-ribofuranoside, 1-amino-2-propanol, I obtained my D. Phil. degree with J. Monteath Robertson phosphate and cyanide groups of the vitamin had been removed as the external examiner, and then went to Caltech in Pasadena and the amide groups had been converted to carboxylic acid to work in the laboratory of Robert Corey. There, with Dick groups. The central part of the molecule, containing a cobalt Marsh as a mentor, I studied simple peptides for a year as a atom, was still present, and that was the part of the chemical postdoc. Linus Pauling kept an eye on all of us and greatly formula that was unknown and that we needed to find. Jack increased our interests in protein structure. Cannon, an Australian, had been trying for some time to Don and I, now married, then looked for two chemistry crystallize this degradation product that he had made, and jobs in one city. There were many companies with anti- finally, in despair, threw into its solution every liquid organic nepotism rules, and many thought women with doctorates in material he had access to, and went to Europe for a holiday. chemistry should work in libraries, and then not at all if they When he came back there were beautiful crystals, never grown had children. I had written to Dorothy Hodgkin for a letter of again. So I started to work on them. The molecule was large recommendation. She wrote back a letter which begins “You and spectroscopic studies had shown that, like the vitamin itself, silly girl,” telling me to go and work with Lindo Patterson (of its degradation product contained a ring structure similar to (but the Patterson function) who was at the Institute for Cancer not the same as) that found in porphyrins. Both the vitamin and Research (ICR) in Philadelphia. That is how I came to the ICR Cannon’s degradation product contained cobalt atoms which laboratory in Philadelphia where I have worked ever since. were useful as heavy atoms. I collected three-dimensional x-ray I had again come to a wonderful lab. Structure deter- diffraction data on the B12 degradation product (referred to as the mination in Lindo Patterson’s laboratory was then focused on hexacarboxylic acid) with a Weissenberg camera and estimated molecules, such as citrates, in the biochemical Krebs cycle. Our intensities by eye. Dorothy thought that anyone new working crystallographic studies that have been carried out through the on the problem (that was me) should not be given information years after Lindo died in 1966 continued his studies of substrates on what had been guessed so far from crystallographic studies and inhibitors of the Krebs cycle enzyme aconitase, which on the vitamin itself. Unlike many x-ray crystallographers, binds ferrous iron and interconverts citrate, isocitrate and cis- she liked to work in three (rather than two) dimensions. This aconitate. Other work concentrated on the conformations and greatly increased the number of diffraction data to be measured absolute configurations of biochemical ligands and how they and the time that had to be spent, particularly in calculating electron-density maps. But the results were much clearer. The computational analysis of the hexacarboxylic acid was started with Patterson projections, and, to the surprise of everyone, they showed the position of the cobalt atom (saving us from the need for a three-dimensional Patterson map and thereby much computing time). One great asset of these crystals, unlike the situation for the complete vitamin crystals, was that the heavy metal, cobalt, did not lie in the unit cell near zero for two of the atomic coordinates (space group P212121). This helped reduce some ambiguities in heavy-atom electron- density maps. The first map that I calculated and drew, phased only on the cobalt position just found, took six weeks (day and night) to produce (compared with seconds nowadays). The calculations were done in a room in the basement of a building at the corner of South Parks Road in Oxford on a Hollerith adding machine (used for population censuses). This calculator could only add, and we had to fool it to make it subtract numbers. The calculations were essentially those previously done with Beevers-Lipson strips. The IBM cards that were used lay in filled boxes throughout this room; they were painted different colors to show if they represented sine or cosine functions, even or odd, but they swelled when the weather became hot and humid and could not then be used. Often a policeman, bored with his beat, would escort me home in the middle of the night after a long computing session. From this cobalt-phased map John Robertson and I, late one night, found a ring structure around the cobalt. It is now called a corrin ring and consisted, like a porphyrin, of four five-membered heterocyclic rings, but had only three bridging atoms; two of the rings were directly connected.

8 ACA Living History - Jenny Glusker Winter 2011 bound metal ions. Our studies of citrates and their derivatives this methylation enhances their led to a proposal for the three-dimensional mechanism of action possibility of interaction in of aconitase (the “ferrous-wheel mechanism”). It involved all the helical structure of DNA the stereochemistries (including those of cation binding) and and what the effect was on absolute configurations of the structures that we had determined. the charge distribution in the Some of the compounds involved in cancer, both chemical molecule, that is, the ability carcinogens and antitumor agents, captured our attention. of a metabolite to act as an A major class of compounds that we studied were the “ICR alkylating agent, which is compounds.” These are acridine derivatives some of which believed to be its function in showed antitumor and/or mutagenic activity. ICR compounds cancer. Crystal structures of were presumed to interact with DNA, intercalating, as does several metabolic products of acridine, between the bases of DNA; the side chains of these carcinogenic PAHs that we agents could then provide further action, such as alkylation determined included a diol of DNA. We determined the conformations and extents of epoxide of 5-methylchrysene, a overlap of their ring systems in packing in the crystalline state presumed activated metabolite for several of these compounds. of a PAH more carcinogenic We also tackled chemical carcinogens, starting with than chrysene itself. A detailed polycyclic aromatic hydrocarbons (PAHs) such as benzo[a] electron-density study of pyrene and 7,12-dimethylbenz[a]anthracene (DMBA). Such DMBA with Cheryl Klein and Jenny in her laboratory carcinogenic PAHs are oxidized in the body and the active Ed Stevens resulted from high- at ICR in 2011 agent is an alkylating agent such as a diol epoxide. We wanted resolution x-ray data collection to see if we could contribute to an understanding of their and multipole refinement of the reactions in the body. Several PAHs become more carcinogenic structure. Assuming that the action of a carcinogenic PAH when they are methylated at certain positions in the chemical involves interaction of a PAH metabolite (presumably formed formula. Such methylation may make it impossible, for steric by an interaction with cytochrome P-450), we synthesized and reasons, for the substituted PAH molecule to remain totally studied the structures of some adducts of PAHs with nucleoside planar. We wondered whether the twisting that results from portions of DNA. We measured the extent to which the PAH

9 ACA Living History - Jenny Glusker Winter 2011 ring system lay between the bases of the nucleoside. This led to a general interest in intermolecular interactions since structural studies reveal not only what a molecule looks like, but also how it interacts with other molecules (generally in a crystal of the same kind). Our investigations of these were greatly helped when Peter Murray-Rust came to our lab on a sabbatical. We investigated the three-dimensional geometry of the manner by which oxygen and nitrogen atoms in molecules bind to atoms in other molecules. We represented the results of our analyses in probability plots (looking like electron-density Jenny and Penny Codding - ACA 2003 maps). Such analyses required the use of crystallographic databases, such as the Cambridge Crystallographic Data The enzyme structure that we have been studying through Base in England and the Protein Data Bank in the USA. We the years is D-xylose isomerase which converts D-xylose to then examined, in a similar manner, several other types of D-xylulose and D-glucose to D-fructose. It is used industrially intermolecular interactions, including the locations of metal for the conversion of glucose to fructose to obtain high-fructose ions around carboxylate ions and near heterocyclic ring systems. corn syrup for soft drinks and so is also referred to as “glucose Each relevant published crystal structure was examined in isomerase.” The mechanism of action of D-xylose isomerase detail to ensure that we knew the coordination number of the involves binding of the sugar substrate, opening of the sugar metal ion and its geometry; results of such investigations were ring system, isomerization of the sugar and possibly cyclization, provided to the appropriate database staff. Results were then and then ejection of the sugar from the active site. Time-of- flight neutron diffraction studies of this enzyme (in collaboration with Gerry Bunick and Paul Langan at Los Alamos National Laboratory) showed the ionization states of the various side chains. In one structure a deprotonated water (that is, a hydroxyl group) is located near The Glusker group at ICR in 1990: Dave Zacharias, Trixie Wagner, Carol Afsher, Liat Shimoni the site of sugar isomer- Livny, Jenny, Amy Katz, Bud Carrell, Chuck Bock and Eileen Pytko. ization, suggesting how a hydrogen atom might used in theoretical density functional calculations in order to be transferred from one carbon of the substrate to its neighbor. obtain the energies of various states. Of particular interest By varying the metal ions and ligand it was found to be possible to date were the surroundings of divalent Mg, Mn, Ca, Zn, to view various stages of the catalytic mechanism. So, if by and Pb (which has an interesting lone pair of electrons), and chance one can obtain large enough crystals, the combination 2+ trivalent aluminum. We were able to show how different Zn of neutron and high-resolution x-ray studies will contribute 2+ and Mg are when they bind ligands such as water. The greatly to the elucidation of an enzyme mechanism. binding capacities of metal ions in various ionization states I have greatly enjoyed my career as a crystallographer and coordination numbers were represented in triangular plots and a member of the ACA and thank all of you for the honors with oxygen, nitrogen and sulfur at the three corners of the and tasks that have been bestowed on me through the years. triangle. They showed where the metal ion lay with respect I also thank the many people in my laboratory at Fox Chase, to these three most likely binding atoms in proteins. These Philadelphia, who have helped make all of this possible. I have plots serve as useful signatures of each metal ion in each of its been interested in the teaching of crystallography and served 2+ possible valence states. For example, Mg binds the oxygen as Chairman of the Teaching Commission of IUCr for several atoms of six water molecules in an octahedral arrangement, years and organized schools in Egypt, Thailand, the Chinese 2+ whereas Zn can have a coordination number of 4, 5 or 6 and University of Hong Kong, Tianjin (China), Madras (India) and will bind nitrogen or sulphur as well as oxygen. Theoretical recently spoke at a crystallographic meeting in Turkey. Ken studies showed that divalent and trivalent cations will bind Trueblood and I wrote a text on x-ray diffraction of crystals and water molecules with their hydrogen atoms pointing away it was expanded in a later text with Miriam Rossi and Mitch from the positive charge of the metal ion. Monovalent cations Lewis. Finally, I still teach in the ACA Summer School for do not have the full extent of this power, while quadrivalent Small Molecules run, through summer 2011, by Charles Lake cations may tend to initiate a chemical reaction between water and Bryan Craven. and the metal ion. This suggests why so many enzymes utilize Jenny Glusker divalent metal ions to bind their substrates and, often, to aid in the catalytic mechanism.

News and Awards Winter 2011

2011 Kyoto Prize to John Cahn

John Cahn, an emeritus senior fellow and materials scientist at the US Commerce Department’s National Institute of Standards and Technology (NIST), was selected to receive the prestigious Kyoto Prize in Advanced Technology. Cahn’s numerous contributions to materials science include developing a fundamental theory that describes the behavior of mixtures of different materials and how they tend to separate at the microscale. This theory established an entire branch of materials research and is particularly important to the rational design of new alloys. Awarded annually since 1985 by the nonprofit Inamori Foundation, the Kyoto Prize is Japan’s highest private award expensive process of trial and error. The Cahn-Hilliard equation for global achievement, and honors significant contributions quantitatively describes how the components of a binary mixture to the betterment of society. A diploma, the Kyoto Prize medal that becomes unstable when cooled will separate through a process and a cash gift were awarded during a week of ceremonies that called spinodal decomposition. Cahn proceeded to elaborate the began Nov. 9, 2011, in Kyoto, Japan. theory, showing how basic thermodynamic principles could be used to design alloys that, under spinodal decomposition, would Practically all metals in use today are alloys; mixtures of two form desired microstructures. The Cahn-Hilliard equation has or more pure metals that, combined, have properties superior been applied in a wide variety of cases including the description to either alone. The world’s first known alloy, bronze, (after of how galaxies began forming out of the primal material of the which an entire historical era was named) is significantly harder Big Bang in the early stages of the universe. than either the copper or tin that are melted together to form it. Alloys are not always uniform, homogeneous mixtures. At the Born in Cologne, Germany in 1928, John Werner Cahn received microscopic scale in some alloys the different elements tend his doctorate in physical chemistry from UC Berkeley in 1953. spontaneously to separate slightly in twisty, random clumps, He taught at U Chicago before joining General Electric in 1954. a phenomenon called phase separation. Unlike crystallization, In 1964 he became a professor in the Dept of Materials Science, in which one component of a solution separates out to solidify MIT. In 1977 he joined NIST, then called the National Bureau at discrete starting points (think of making rock candy), this of Standards, where he served in various senior positions. He is separation happens simultaneously throughout the mixture. The now an emeritus senior fellow in NIST’s Material Measurement phase separation and related changes in microstructure play a Laboratory, as well as an affiliate professor at U Washington. key role in determining the physical engineering properties of Among many other honors, he received the Materials Research the bulk composite alloy, -e.g. strength, toughness, ductility, Society Von Hippel Award in 1985, the Japan Inst. of Metals Gold magnetic strength and thermal conductance. However, before Medal in 1994, the US National Medal of Science in1998 and the work of Cahn and his collaborator John Hilliard, then at the Franklin Institute’s Bower Award in 2002 and is a member General Electric, there was no good mathematical description of the American Academy of Arts & Sciences and the National of how this separation occurred. Developing a new alloy to Academy of Sciences. meet specific material requirements was a painfully long and

2011 Nobel Prize in Chemistry to Danny Shechtman

Daniel Shechtman is Philip Tobias Professor of Materials Science at Technion (Haifa, Israel), with a BSc (1966), MSc (1968) and PhD (1972), all from Technion. After receiving his doctorate, Shechtman was an NRC fellow at the Aerospace Res. Lab. at Wright Patterson AFB, Ohio, where he studied the microstructure and physical metallurgy of titanium aluminides. In 1975 he joined the Dept. of Materials Engineering at Technion. During 1981-l983 he was on sabbatical at Johns Hopkins where he studied rapidly solidified aluminum transition metal alloys in a joint venture with John Cahn at NIST. During this study he discovered the icosahedral phase which inaugurated the new field of quasiperiodic crystals. During 1992-1994, while on sabbatical at NIST, he studied the effect of the defect structure of CVD diamond on its growth and properties. The major thrusts in the field of quasiperiodic crystals are: 1) theoretical aspects of the quasi-periodic structure and 2) experimental evidence for understanding their structure and properties. Shectman’s group studies the crystallography and properties of the icosahedral phase in several binary and ternary alloy systems. Among many other awards and honors he has also won the 1990 Rothschild Prize in Engineering, the 1993 Weizmann Science Award, and the 2000 Gregori Aminoff Prize of the Swedish Academy of Sciences.

cont’d, next page 12 News and Awards Winter 2011

The 1982 discovery at NBS of the icosahedral phase, the first On the morning of 8th April 1982, while on sabbatical and structure in the field of quasiperiodic crystals, was a big surprise. working at the invitation of John Cahn at NBS (now NIST), he The solid made by rapid solidification of an aluminum transition observed in the transmission electron microscope a diffraction metal alloy had long range orientational order but no translational pattern counter to the laws of nature. This diffraction pattern symmetry. Indeed, it had icosahedral point group symmetry, and had 10-fold rotational symmetry (5-fold as it turned out later) it is a mathematical fact that periodicity and icosahedra don’t indicating that the atoms in his crystal were packed in a pattern mix. All crystallographers “knew” that icosahedral symmetry that could not be repeated. Such a pattern was considered just as was impossible for a crystal, because they “knew” that crystals impossible as creating a football using only six-cornered polygons, have periodic structures. Most also believed that only periodic when a sphere needs both five- and six-cornered polygons. This structures produce sharp diffraction patterns, another unexamined discovery was controversial, and in the course of defending his assumption that Shechtman’s alloys disproved. If crystals need findings, he was asked to leave his research group. However, not be periodic, what point symmetries can they have? In with the support of Ilan Blech of the Technion, John Cahn and principle, any of the infinite set of point group symmetries listed Denis Gratias of Vitry, France, the work was published (Phys. as noncrystallographic in the International Tables -- those with Rev. Lett. (1984) 53, 1951-53). The ensuing battle eventually a single rotation axis of order 5 or greater than 7, or icosahedral forced scientists to reconsider their conception of the very nature symmetry with six intersecting 5-fold axes. (Chemistry and of matter. In quasiperiodic crystals, the atoms are ordered and physics constrain these possibilities, but it is not yet known just follow mathematical rules, but never repeat themselves; there is how.) And which aperiodic atomic patterns give sharp diffraction no periodicity in quasiperiodic materials. Following Shechtman’s diagrams? In 1992 the IUCr Ad Interim Commission on Aperiodic discovery, scientists have produced other kinds of quasicrystals Crystals turned the question around: they took the diffraction in the lab and discovered naturally occurring quasicrystals in pattern to be the hallmark of crystallinity, and redefined a crystal mineral samples from a Russian river. A Swedish company has to be “any solid having an essentially discrete diffraction pattern.” also found quasicrystals in a certain form of steel, where the That left it up to crystallographers and mathematicians to figure crystals reinforce the material like armor. Scientists are currently out which solids, real and theoretical, those might be. The answers experimenting with using quasicrystals in products from frying are coming in: structures have been solved, and “long range pans to diesel engines. Editor’s note: see also www.nobelprize. aperiodic order” is a growing field of mathematics.Editor’s note: org/nobel_prizes/chemistry/laureates/2011/ the above section was revised by Marjorie Senechal. Editor’s note: We are planning a historical article on quasicrystals which will be published in the spring RefleXions. Judy and Connie invite all who remember ACA meeting sessions on quasicrystals before 2002; the IUCr meeting in Perth in 1987; or indeed anything about the contro- versy between Linus Pauling and Danny Shechtman to send email to either of us: [email protected] or [email protected].

ACA Early Career Award to Emmanuel Skordalakes

Emmanuel Skordalakes (Wistar Insitute Cancer Center) has been selected to receive the 2012 Etter Early Career Award. Telomerase is a specialized RNA-dependent DNA polymerase that extends the ends of chromosomes to promote genome stability. It is commonly over- expressed in human cancers and other age-associated disorders. A molecular understanding of telomerase function has been significantly hampered by the difficulty of determining its high-resolution structure. Skordalakes succeeded in determining the high-resolution crystal structure of the full-length protein component of telomerase (TERT) as well as its complex bound to an RNADNA hybrid. Together with associated biochemical experiments, these studies have provided significant and novel insights into telomerase function, regulation and telomere replication. These studies also provide the first molecular framework for the design of telomerase inhibitors for therapy of cancer and other age-associated disorders.

Marvin Hackert Elected to IUCr Executive Committee

Election results from the IUCr General Assembly in Madrid, August 2011: Gautam Desiraju - President of the IUCr for the triennium 2011-2014. Claude Lecomte - Vice-President for the same period. Luc Van Meervelt - General Secretary and Treasurer. Marvin Hackert - Ordinary Member J. M. Guss and H. Dabkowska were also elected for six-year terms, and W. Depmeier for a three-year term. Sine Larsen (as Immediate Past President); E. Boldyreva and J. M. Perez-Mato (as Ordinary Members) continue on the Executive Committee.

13 News and Awards Winter 2011

2012 Gregori Aminoff Prize to Marat Yusupov and Gulnara Yusupova, and Harry Noller The Royal Swedish Academy of Sciences has awarded the 2012 Gregori Aminoff Prize in Crystallography to Marat Yusupov and Gulnara Yusupova (Institut de Génétique et de Biologie Moléculaire et Cellulaire, France) and Harry F. Noller (UC Santa Cruz) for their crystallographic studies on ribosomes. They succeeded in mapping the ribosome structure at the atomic level, providing a basis for the development of targeted antibiotics. Ribosomes are long chains of RNA and proteins interlaced together in complicated foldings. They are fragile complexes of different size entities, which only assemble when a new protein has to be put together and they change shape constantly to ensure that only the correct amino acid is allowed to attach to the nascent protein chain. Gulnara Yusupova and Marat Yusupov, aided by their collaborators in the former Soviet Union, managed to crystallize parts of ribosomes from bacteria in the late 1980s, and eventually started collaborating with the doyen of ribosome biochemistry, Harry Noller in the US. In 2001, two decades after their initial success, Harry Noller, Marat Yusupov and Gulnara Yusupova at UC Santa clean crystals of whole ribosomes were obtained. Mapping Cruz in 1999. Photo from the UCSC website. the structure of ribosomes from cells with a cell nucleus (e.g. human cells) took more time and milestone results were published in Nature and Science by Noller and by Yusupov and Yusupova, now in France. Finally, in 2010, the Yusupov couple managed to map the entire gigantic structure, an important first step towards understanding and producing targeted antibiotics. The prize will be awarded at the Royal Swedish Academy of Sciences’ annual meeting on 31st March 2012. (2011 Laureates Lia Addadi and Stephen Weiner were announced in the winter 2010 issue of RefleXions.) 2012 ASBMB Awards Barry Honig (Columbia University professor and HHMI The American Society for Biochemistry and Molecular Biology investigator) won the DeLano announced their 2012 awards, to be presented at their annual meeting Award for Computational that begins April 21st. The awardees will be giving lectures during Biosciences for his work in the meeting. macromolecular interactions Judith Voet (prof. emeritus, in biology. The award is given Swarthmore College), and to a scientist for innovative ACA member Donald and accessible development Voet (assoc. professor at or application of computer U Pennsylvania), won the technology to enhance research in the life sciences at the ASBMB Award for Exemplary molecular level. Honig’s software tools and their underlying Contributions to Education. conceptual basis are widely used by the general biological The Voets have made significant research community to analyze the role of electrostatics contributions to the teaching of biochemistry and molecular biology in macromolecular interactions. through their writing. Together, they have authored the comprehensive textbook Biochemistry, and Fundamentals of Biochemistry and co-edited the educsational journal Biochemistry and Molecular Biology Education.

David Sabatini (assoc. professor at MIT and an HHMI investigator), won the Earl and Tressa Stadtman Scholar Award, given to a scientist with 10 years or less of post- postdoctoral experience, including medical residency and fellowship. Sabatini is a leader in the ongoing elucidation of the mTOR pathway, a master regulator of growth. He is also a member of the Whitehead Institute for Biomedical Research. Cartoon Coutesy of Nick D. Kim (www.lab-initio.com/indexl.html 14 News and Awards Winter 2011

2011 ICDD Awards The ICDD also named two new Fellows at their annual meeting. During their annual meeting The Fellow Award recognizes individuals who have devoted their in March the ICDD announced time and talent beyond what is normally expected of a member. that Brian O’Connor (Emeritus Recognized for their leadership in a noteworthy ICDD activity, the Professor of Applied Physics, 2011 ICDD Fellows are: Lawrence Bernstein (Terrametrix, CA), Curtin University, Australia) below left, and at right, Richard Bostwick (SPEX SamplePrep, NJ). was selected to be the ICDD 2011 Distinguished Fellow. This award is given to a member in recognition of long and meritorious service to the ICDD. Over the years, Brian has contributed his considerable expertise to the ICDD, all the while building a distinguished career. He has been an ICDD member since 1983, and has held several positions on the Board of Directors: consultant to the Board, Member-at-Large, and Vice-Chairman. He also served as Regional Co-chair for the Indian Ocean Rim where he worked with affiliated groups and Larry Bernstein became involved with the ICDD in 1992 when associations in Australia, Malaysia and India. He established he was named Consulting Editor, and in 1997 became an ICDD cooperative relationships between the ICDD and other groups; member. He has since been working with the Minerals Task Group the AXAA (Australian X-ray Analysis Association), the which meets twice a year, on a volunteer basis, to review the mineral Australian Academy of Science, and the IUCr. He has frequently patterns that are available for publication in the PDF, focusing participated in various ICDD workshops and exhibitions. Brian on standardization, classification, and accuracy of mineral data. has more than forty years of experience in both single crystal and Larry is also an active participant on the Minerals Subcommittee. powder diffraction studies. He is known for his advancements in Richard Bostwick is an active participant in the ICDD Education the expansion of modern x-ray and neutron diffraction analysis, Programs, specifically theSpecimen Preparation Workshop within including applications of Rietveld crystallographic metrology for the X-ray Fluorescence Clinic and the stand-alone, three-day material characterization and development of advanced ceramic Specimen Preparation Workshop. Richard has taught specimen materials from Western Australian minerals. Brian has authored preparation for more than 30 years, also lecturing on the subject. more than 200 publications, some of which can be found in the SPEX SamplePrep has supplied equipment such as grinders, mixers, ICDD publications Advances in X-ray Analysis and the Powder mills, and presses to ICDD programs to provide a truly hands-on Diffraction Journal. experience for attendees. 2011 Nobel Prize in Physics to Perlmutter, Riess & Schmidt The Swedish Royal Academy announced that the 2011 Nobel Prize in Phyics would be divided: one half to Saul Perlmutter (Supernova Cosmology Proj., LBNL and UC Berkeley), and the other half jointly to Brian P. Schmidt and Adam G. Riess (The High-z Supernova Search Team, Brian at Australian Natl Univ., and Adam at Johns Hopkins Univ. and Space Telescope Science Inst.). They were cited for the discovery of the accelerating expansion of the universe through observations of distant supernovae. In 1998, cosmology was shaken at its foundations as two From left to right: Brian Schmidt (photo by Belina Pratten, research teams presented their findings. The team headed Australian National U., Adam Riess (Homewood Photography), by Saul Perlmutter had been working for 10 years. Brian Saul Perlmutter (Photo: Ariel Zambelich © Nobel Media AB) Schmidt headed another team, launched at the end of 1994, emit as much light as a whole galaxy. The teams found more than 50 where Adam Riess played a crucial role. The research teams distant supernovae whose light was weaker than expected, a sign that raced to map the universe by locating the most distant the expansion of the universe was accelerating. The potential pitfalls supernovae. More sophisticated telescopes on the ground had been numerous, and the scientists found reassurance in the fact that and in space, as well as more powerful computers and new both groups had reached the same conclusion. For almost a century, digital imaging sensors (CCD, Nobel Prize in Physics in the universe has been known to be expanding as a consequence of the 2009), opened the possibility in the 1990s to add more pieces Big Bang about 14 billion years ago. However, the discovery that this to the cosmological puzzle. expansion is accelerating is astonishing. The acceleration is thought The teams studied type 1a supernovas, which are explosions to be driven by dark energy, but what that dark energy is remains an of white dwarfs, - - old compact stars that are as heavy as the enigma - perhaps the greatest in physics today because dark energy sun but as small as the earth. A single such supernova can constitutes three quarters of the universe.

15 News and Awards - What's on the Cover Winter 2011

Pilkington Award What’s on the cover: The Society of Glass Technology The Transactions symposium at ACA (SGT) is pleased to announce the Sir 2012 in Boston, Transformations and Alastair Pilkington Award in honor of Structural Oddities in Molecular Crystals, a key figure in the development of glass will honor Bruce Foxman. technology during the twentieth century. As a young man very early in his career The cover image Pilkington invented the famous Float depicts single crystals Glass Process which has transformed of a chloride salt of a the manufacture of all flat glass products morphinan quaternary world-wide. He was a working engineer, ammonium ion, which but his invention spanned the industry / is a peripherally-restricted m-opioid antagonist science divide. It involved the application being developed for the treatment of opioid- of the fundamental understanding of the physics of fluid flow induced constipation (OIC), a common and in complex geometries and complex heterogeneous high often limiting side effect of opiate-based pain therapy. temperature chemistry at the tin-glass interface. His interest Crystalline hydrates of the chloride salt are chemically in glass went far beyond the everyday reality of multinational stable, but show dynamic exchange of water in the solid state manufacturing which his invention made possible. --He was also at elevated temperatures. Physical characterization reveals that sensitive to the long history of glassmaking, took delight in the the material contains up to two equivalents of water depending beautiful artifacts made by glassmakers through the centuries, on environmental conditions. Although the drug substance is and actively encouraged young people to share his enthusiasm isolated as a dihydrate from aqueous solution, the monohydrate for all things to do with glass. is the stable form under ambient conditions. The crystal structure Applications are invited from any field of glass science where of the dihydrate established that the material has a bi-layer publication in referred journals is the norm.. There is no absolute motif. Initially, a single crystal structure for the monohydrate age limit but it is expected that applicants will be under 40 years was elusive. Recently, with the expert help of Bruce Foxman, of age. Full details for the rules and criteria for the Award can the single crystal structure of the monohydrate has been solved. be found on the Society website (www.sgt.org). In addition, Foxman observed and captured the dynamic change Adrian Wright ([email protected]) from dihydrate to monohydrate. The results and depiction on the cover highlight the single crystal to single crystal dehydration of dihydrate to the stable monohydrate development form of the drug. From Science Now, Sept 22nd, 2011: Neutrinos Travel Faster Than Light, According to One Experiment -by Adrian Cho The cover image was generated by Magali Hickey at Alkermes, plc (www.alkermes.com) and they retain the right to grant The data come from a 1300-metric-ton particle detector named permission for reuse. Oscillation Project with Emulsion-tRacking Apparatus (OPERA). Lurking in Italy’s subterranean Gran Sasso National Laboratory, OPERA detects neutrinos that are fired through the earth from the European particle physics laboratory, CERN, near Geneva, Switzerland. As the particles hardly interact with other matter, they stream right through the ground, with only a very few striking Index of Advertisers the material in the detector and making a noticeable shower of particles. Over 3 years, OPERA researchers timed the roughly Agilent Outside Back, 21 16,000 neutrinos that started at CERN and registered a hit in the ATPS, Inc (Hood & Co.) 8 detector. They found that, on average, the neutrinos made the Art Robbins 41 730-kilometer, 2.43-millisecond trip roughly 60 nanoseconds Bruker AXS Inside Front, 39 faster than expected if they were traveling at light speed. “It’s Dectris Ltd. 31 a straightforward time-of-flight measurement,” says Antonio Incoatec 17 Ereditato, a physicist at the University of Bern and spokesperson Jena BioSciences 29 for the 160-member OPERA collaboration. “We measure the MiTeGen, LLC 6, 35 distance and we measure the time, and we take the ratio to get the Molecular Dimensions 27 velocity, just as you learned to do in high school.” Ereditato says the uncertainty in the measurement is 10 nanoseconds. However, Oxford Cryosystems 45 even Ereditato says it’s way too early to declare relativity wrong. Rayonix LLC 5 “I would never say that,” he says. Rather, OPERA researchers Rigaku Americas Inc. Inside Back, 9, 19 are simply presenting a curious result that they cannot explain Wyatt Technology Corporation 11 and asking the community to scrutinize it. “We are forced to say Xenocs 23 something,” he says. “We could not sweep it under the carpet because that would be dishonest.”

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www.incoatec.de Herb Hauptman (1917-2011) Winter 2011

Herbert Aaron Hauptman (1917-2011) where he was trained as a weather forecaster. He was made a Herb Hauptman died permanent “officer of the day” and was responsible for responding on October 23, 2011 at to a variety of crises. While he only had one day of firefighter the age of 94. He was a training, he also served as a Fire Marshall in the Philippines – an co-winner of the Nobel Prize assignment that twice nearly cost him his life. His time in the war in Chemistry in 1985 for was marred with close calls and the constant presence of death developing mathematical and destruction. During his war years, he spent his rare moments methods for deducing the of spare time studying calculus (he brought the book with him molecular structures of to the South Pacific) and solving mathematical problems. His chemical compounds. wartime experience was a constant memory throughout his life and led him, in future years, to protest actively against American Herb was born in New involvement in other military actions, including the Vietnam War. York City, the oldest of three sons of Israel Hauptman – a In 1947, he began working at the Naval Research Laboratory printer - and Leah (Rosenfeld) (NRL) in Washington, D.C. where he remained until 1970. Hauptman who was a sales During his career there, he also earned his PhD in mathematics clerk in the ladies’ hat department of a prominent New York from the University of Maryland in 1955. City department store. In later years, he fondly recalled the During his time at NRL, he became fascinated with the problem passionate interest and the innate understanding and appreciation of how to directly determine molecular structures through the of science and mathematics that arose in him at a very early age. methodology of x-ray crystallography, a problem that had He described how he often entertained himself as a youth by daunted other scientists for decades. Along with Jerome Karle, playing with mathematical calculations related to things in his he co-published a solution in 1953 in a book entitled, Solution home environment. of the Phase Problem I: The Centrosymmetric Crystal. However, He attended Townsend Harris High School, where his interest for many years other scientists were skeptical of the work and in science and mathematics was nurtured, and then went on it was largely ignored. It was finally accepted in the 1970’s and to the City College of New York where he graduated in 1937. received the recognition it deserved with the award, in 1985, of He also earned a master’s degree in mathematics at Columbia a Nobel Prize that he shared with Jerome. University in 1939. In 1970, he joined the crystallographic group of a small, non- On a blind double date in the fall of 1940, Herb found that he profit biomedical research institute, the Medical Foundation of preferred his friend’s date. Displaying the same drive that later Buffalo (MFB). In 1972, he became MFB’s Research Director led to his professional success, he quickly acted on his emotions and later, its President. In 1994, MFB was renamed the Hauptman- and, within a matter of weeks, married his young bride, Edith Woodward Medical Research Institute (HWI) to honor him as Citrynell, an educator. well as Helen Woodward-Rivas, the philanthropist who provided the seed funds for the institute. Shortly after he and Edith were married, he joined the legions of young American men who were sent to serve in World War Herb also served as Professor in the Department of Structural II. A Navy ensign, he was stationed in the Southwest Pacific Biology, the Department of Biophysical Sciences and as

Herb's group in Buffalo (ca 1979): Front row left to right: Doug Rohrer, Phyllis Strong, George DeTitta, Elaine DeJarnette, Mary Erman, Vivian Cody, Steve Potter, Kay DeVine, Dave Smith, Dave Langs. Back row left to right: Chuck Weeks, Bill Duax, Mary Fronckowiak, Ed Greene, Herb, Bob Blessing, Jane Griffin, Doug Dorset, Walt Pangborn. 18 Herb Hauptman (1917-2011) Winter 2011

Distinguished Professor in the Department of Computer Science Nominations for 2013 at the University at Buffalo. In the 1990’s and early 2000’s, he collaborated with his Buffalo colleagues to develop improvements ACA Awards: Nominations for the Isadore Fankuchen, to his methods that permitted successful application to much Kenneth Trueblood, Bob Bau Neutron, and Etter Early larger molecules. Career awards are due by May 1, 2012. A member of the ACA and the US National Academy of NOTE: Daniel Nocera (MIT), winner of the 2011 Wood Sciences, he received many honorary degrees from colleges and Science Writing Award, will be at the meeting in Boston to universities in countries as far away as Poland, Israel and Italy. receive the Award and present a talk at the banquet. He received an honorary degree from the State University of New York at the 2009 commencement of the University at Buffalo. He ACA Offices and Committees: In the fall of 2012 received numerous other awards including the Niagara Lutheran we will elect a new Vice-President and one person to each Humanitarian award for 2009. Most recently he was named to of the ACA Standing Committees (Continuing Education, the inaugural class of ACA Fellows. Herb continued to work on Communications, and Data, Standards and Computing). his own new research projects in addition to serving as a mentor Suggestions are due to by February 1, 2012 (send to marcia@ hwi.buffalo.edu). Two of the members of the nominating and teacher to younger scientists and staff members. He came committee are Judy Kelly and Gerald Stubbs. to work at HWI every day until he was well into his nineties. Full details describing the criteria for all ACA awards and As a hobby, he enjoyed making stained-glass artwork inspired offices can be found on the website (www.AmerCrystalAssn. by mathematically defined, complex geometrical shapes. A org). All Nominations should be sent the ACA office marcia@( permanent collection of these beautiful creations resides at HWI. hwi.buffalo.edu) In addition to his wife, Edith, he is survived by their daughters Barbara Hauptman and Carol Fullerton, PhD, his brother Robert, 2012 Dues are Due and many nieces and nephews. He was predeceased by his Please renew promptly and remember to support your brother Manuel in 2009. favorite ACA Award Funds. NOTE: It is now possible to Adapted from the announcement posted on the HWI website renew online at www.AmerCrystalAssn.org. (www.hwi.buffalo.edu).

19 Bob Snyder (1941-2011) Winter 2011

Robert (Bob) Snyder (1941-2011) (seen with Bob in the photo at the bottom of the left colum), has been used and distributed to hundreds of students attending ICDD Robert L. Snyder passed workshops and clinics for more than 15 years. away early on the morning Bob always had a passion for all types of x-ray analysis as applied of September 1st, 2011, from to solid state materials. He was Chairman of the Board of the complications due to cancer. ICDD from 1996-2000, as well as a board member in consecutive At the time of his death, Bob terms from 1986-2004. He served as the Chair of the Marketing was Professor and Co-chair of Committee since 2005. As board member and chairman, Bob the School of Materials Science promoted alliances with other database organizations that directly and Engineering at the Institute led to the dramatic growth of the Powder Diffraction File over of Technology (Georgia Tech), the last 15 years. a member of the Nanoscience Bob was also a champion for developing software and automated and Nanotechnology Faculty analysis programs for powder diffraction. He served as a member (NanoTECH), and Chairman of of the Denver X-ray Conference Organizing Committee and was the Denver X-ray Conference the current chairman of that group. For many years, he served Organizing Committee. Bob as an editor for the proceedings of the conference, Advances in leaves behind his loving wife X-ray Analysis. He was a Principal Editor for the journal Materials of 48 years, Sheila, his daughter Research and the Journal of the American Ceramic Society. Krissy, his son Robert, and their families. Many ACA members Bob chaired the High Resolution Neutron Powder Diffraction personally knew Bob, as he was an ambassador of materials research team at Brookhaven National Laboratory and was on science and engineering as well as all types of x-ray analysis. He the executive committee of beamlines X3 and X7 at the Argonne made numerous friendships around the world, and was generally National Synchrotron Light Source. He was chair of the founding known for his passion for life and the intensity and excellence committee for the International Society of X-ray Analysis. He of his science. also chaired numerous ACA committees and was a member of Bob was born in Plattsburg, New York in 1941. He received his the IUCr Commission on Powder Diffraction. He was also a BA in Chemistry from Marist College and his PhD from Fordham founder of the US-Japan Workshop series on Superconductivity University in 1968. He entered the field of materials through his from 1989-97. PhD research and continued it as a post doctoral scholar at the In recognition of his many contributions, Bob received several University of Pittsburgh and National Aeronautics and Space awards which include: Administration (NASA). At the University of Pittsburgh, Bob was Distinguished Fellow, ICDD, 2005 a National Institute of Health (NIH) fellow in the crystallography Hanawalt Award, ICDD, 2004 laboratory. Bob began teaching at the New York State College TMS Leadership Award, 2002 of Ceramics at Alfred University in 1970, and rose through the Fellow, American Society of Metals, 1999 academic ranks to Professor of Ceramic Science in 1982. He American Ceramic Society Outstanding Educator, 1999 became Professor Emeritus in 1996. He chaired the Material Fellow, American Ceramic Society, 1993 Science and Engineering Department at Ohio State from 1996 Chancellors Award for excellence in teaching, Alfred Univ, 1980 through 2002. He became co-chair of the School of Materials Science and Engineering at Georgia Tech in 2002. He enjoyed extended leaves to be a visiting scientist at Lawrence Livermore Laboratory (1977), National Bureau of Standards (1980, 1981), Sandia National Laboratory (1987), Siemens Central Research Laboratories Munich (1983, 1991), and the Université de Rennes (1995). During this time, he met and collaborated with many international scientists and fellow ICDD members who also became lifelong friends. Bob with Jim Kaduk (left) and Cam Hubbard (right) He was the author of two textbooks, edited nine technical books, and During his career, Bob formed many lasting relationships with contributed chapters to nine books members of the international community. Through his passion and encyclopedias. He held eight and friendship, he impacted the field as an innovator, teacher, patents, and published over 265 administrator, and mentor. ICDD will be collecting remembrances papers on materials and materials (i.e. photos, stories) of Bob’s life to present to his family. If you characterization which have been would like to contribute, please send them to [email protected]. cited by other authors more than 2000 times. Bob presented more than 1,000 talks around the Tim Fawcett world including more than 40 plenary and keynote lectures. His fundamental textbook, Introduction to X-ray Powder Diffractometry, that Bob wrote with his close friend Ron Jenkins

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A Celebration of the Life and Work of Hirotsugu scattering instrument, which can also be used for phase-contrast Tsuruta (1962-2011) x-ray imaging, of instrumentation for time-resolved SAXS, and of increased automation for solution SAXS. Here, on behalf of his many friends and Despite these impressive technical accomplishments, Hiro colleagues, we mark the was primarily science driven. His keen scientific interests and passing of one of the intellectual curiosity concerning structure–function relationships unsung heroes of structural in biological macromolecular assemblies were directed to a wide biology, Hirotsugu (Hiro) variety of systems including virus particles, molecular chaperon Tsuruta, Senior Scientist at proteins, kinases, heatshock proteins and transcription regulators. the Stanford Synchrotron Building on his graduate work, he was involved in a number Radiation Lightsource of pioneering studies of dynamical structural changes of these (SSRL), SLAC National kinds of systems using time-resolved techniques. Over the years, Accelerator Laboratory, he had many fruitful long-term collaborations with a number and the Department of of researchers, among them Jack Johnson (Scripps Research Chemistry, Stanford Institute) on virus maturation, and Evan Kantrowitz (Boston University, who died of College) on allosteric transitions of aspartate transcarbamoylase. cancer on 25 August, 2011 Hiro was very conscious of the need to give back to the at the age of 49. community that had nourished him, especially towards the end of Hiro was born in Sasebo, his life. These service activities included co-authoring Volume F in Nagasaki Prefecture, of International Tables for Crystallography, serving as chair of the Japan, on 18 August 1962. He received his BSc in solid state ACA Small Angle Scattering SIG, most recently on the Scientific physics and MSc in materials science at the Department of Advisory Committee for Petra-III and the NIH NCRR/GM Materials Science, Faculty of Science, Hiroshima University, Advisory Committee for structural biology beamlines at NSLS-II. in 1985 and 1987, respectively. He subsequently earned his He was a consultant for the SIBYLS SAXS beamline construction DSc in biophysics from the Department of Materials Science, at the ALS. A perhaps even Faculty of Science, Hiroshima University in 1990. He spent a greater contribution, that postdoctoral year at Hiroshima University, supported by the is easy to underestimate, Japan Society for the Promotion of Science, mainly at the Jichi is the large number of Medical School. His long involvement with synchrotron radiation SSRL SAXS users at BL4-2 started with his graduate thesis work, much of it done at the he has mentored over the Photon Factory. During this time he was involved in several years providing everything collaborative research projects using synchrotron radiation from intellectual advice to small-angle x-ray scattering, but his main contribution was the dealing with all the mundane development of time-resolved solution scattering experiments technical problems that using a stopped-flow rapid mixer specifically designed for time- beamlines are prone to, more resolved solution scattering experiments at sub-zero temperatures. often than not at 3:00 in the Using this device, he studied the allosteric transition of aspartate morning, on a weekend. transcarbamylase, under the mentorship of Hiroshi Kihara, Those of us in the doughty Takayuki Sano and Toshiaki Ohta, as an exchange graduate tribe of synchrotron scientists student at the Department of Physics, Jichi Medical School. As recognize we have lost one a postdoctoral fellow, he continued to perform time-resolved of our own. A modest man, small-angle x-ray scattering studies on biological macromolecules Hiro epitomized what is best and also interacted extensively with Yoshiyuki Amemiya (Photon in a beamline scientist, not only as a facilitator of great science Factory; now at University of Tokyo) and Katsuzo Wakabayashi from the outside user community but as a scientific visionary (Osaka University). and technological driver in his own right. His unflagging good In 1991, Hiro moved to the Stanford Synchrotron Radiation nature, enthusiasm and optimism were an inspiration to us all. Laboratory (SSRL) and the Department of Chemistry in 1991 Hiro addressed his life outside of synchrotrons just as passionately. as a Science Research Associate in the Structural Molecular He played second bassoon and saxophone for the Peninsula Biology program. During his 20-year career since then, he led Symphony Orchestra where his dedication, craftsmanship, and the effort to develop the structural biology SAXS beamline attention to detail informed by his deep love of classical music BL4-2 into one of the most highly performing and productive made him a fine musician recognized by his peers. At home, he experimental facilities in the world today, enabling structure was a gifted cook, dog trainer and athlete. Hiro will be missed. function studies for many systems of biomedical importance. He is survived by his partner of many years, Christine Trame, Important technical accomplishments were the development of and parents and siblings in Japan. a low-angle single crystal diffraction instrument for large unit- Britt Hedman and Tom Irving cell crystals such as those from viruses, of an ultra-small angle

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Xenocs SA Phone: +33 (0)4 76 26 95 40 19 Rue François Blumet Fax: +33 (0)4 76 26 95 49 38360 Sassenage - FRANCE [email protected] www.xenocs.com PDB40th Anniversary Symposium Winter 2011

Notes of a Protein Crystallographer - Cold Spring It was indeed a momentous meeting planned with loving care Harbor Meeting in 1971 Revisited: A Commemoration by the entire Protein Data Bank team to commemorate the birth of the Birth of the Protein Data Bank (PDB40). of the PDB. It was a unique opportunity to see old friends and I began writing these notes at Blackford Hall within the grounds enjoy ourselves. The mood was celebratory as many of the old of Cold Spring Harbor Laboratory, Friday, October 28, 2011; a participants in the meeting were there to present reminiscences, diaphanous morning. Looking through the window, a beautiful anecdotes, historical vignettes and sociological insights on the view of the Long Island Sound is in the horizon. For me this is events and forces that made the birth of what is now the Protein a pilgrimage to the origins of the Protein Data Bank and also an Data Bank a reality. But there was also a ‘show’ of the novel occasion to experience from the inside what in 1971 was referred structures, methods and combined approaches that will maintain to as the ‘Coming of Age’ of Protein Crystallography1. the macromolecular structural community as a vibrant area of research for many years to come and the PDB as a critical How many times had I seen the volume of the proceedings of resource for the structural and biomedical community at large. It that momentous meeting on the bookshelf of my PhD mentor, was refreshing to see so many young and eager crystallographers Marvin L. Hackert, in his office in Patterson Laboratories at in the audience mingling and discussing their latest results with the University of Texas at Austin. I had landed at UT Austin the old timers. in the fall of 1972 (just as the volume had been published) as a graduate student sponsored by a Fullbright Scholarship from I have selected a few highlights to convey the excitement the Spanish-American Binational Committee. How many times of the meeting. The complete details are available from the had I browsed through the black and white photographs of the official meeting site at CSHL (meetings.cshl.edu/meetings/ icons of the field: Max Perutz, Warner Love, Dorothy Hodgkin, pdb40.shtml), including also the full book of abstracts. Michael Lyle Jensen, Michael Rossmann and so many others, unknown at Rossmann opened the meeting with an excellent historical that time but now full-fledged Nobel Prize Laureates (e.g., Tom perspective of the early work on hemoglobin and myoglobin at Steitz)? How many times had I looked with envy at the roster of Cambridge, UK, in the late fifties and early sixties and the events participants in such a remarkable gathering? Sadly, some have leading to the community effort to create a central depository of passed away: Aaron Klug, Paul Sigler, Don Wiley, and Carl-Ivar macromolecular structures. He then went on, emphatically saying Brändén among others but many were present this time also. that ‘he was not a fossil’, to present the latest results of his work on the structures of the multiple components of the T4 phage. As soon as the commemorative meeting was called by the currently Worldwide PDB (wwPDB), I could not resist signing Jane Richardson described her journey from being the master up to go to commemorate four events: i) the celebration of the illustrator of the first protein structures with ribbons and helices to spectacular trajectory of our field during these past four decades; her efforts to improve the quality of new structures. Axel Brunger ii) the 40th anniversary of the birth of the PDB; iii) my personal presented his latest efforts to enhance the structure determination satisfaction of having been a ‘real’ protein crystallographer for and refinement of low resolution structures, using a novel refinement term based on the interatomic distances D . Richard forty-years and; iv) the pleasure of stepping on the ‘sacred grounds’ i,j where so many pioneers of macromolecular crystallography Henderson, one of the pioneers of the structure determination and molecular biology had previously been, met and discussed of rhodopsin by electron diffraction using low doses, reviewed the insights and advances of the field. Incidentally, after more the challenges still facing the high resolution determination of than twenty two years at Abbott laboratories as a protein structures by electron microscopy. After a hilarious introduction crystallographer and drug-designer, Jonathan Greer, my manager by Gerard Kleywegt (PDBe), a few gentle remarks by Hans at Abbott labs and a participant in the 1971 symposium gave me Deisenhofer reminded the audience that not everybody in the his personal copy of the CSH volume that I now treasure and that community of protein crystallographers of the seventies and I consulted as an inspiration to write these notes. eighties accepted the notion of depositing the efforts of their many years of hard labor in a common depository.

PDB40 Speakers: Back row: Soichi Wakatsuki, Johann Deisenhofer, Michael Rossmann, Janet Thornton, Andrej Sali, Richard Henderson, Stephen Burley, Wayne Hendrickson. Front row: Susan Taylor, Jane Richardson, Ad Bax, Axel Brunger, Mei Hong, Cheryl Arrowsmith, Wah Chiu, Angela Gronenborn. Not shown: Kurt Wüthrich, David Searls and David Baker. Photo from RCSBPDB.

24 PDB40th Anniversary Symposium Winter 2011

PDB Staff - Past and Present (photo by Constance Brukin) John Markley (Chair) and Kurt Wüthrich reviewed the crystallographers have the opportunity to browse the website contributions of the methods related to NMR and Mei Hong of the meeting with the corresponding photos (meetings.cshl. kept the audience spellbound with her latest results using solid edu/galleries/pdb40/). More importantly, I also wish that those state NMR to study the detailed structure of proteins embedded images of the old and new protein crystallographers, together in membranes. Wayne Hendrickson retold the story of the with the proceedings of the meeting, copies of the presentations breakthrough of the Crambin structure at atomic resolution and discussions, inspire them as the volume published in 1972 and described his latest work on SLAC1 and related proteins. I inspired me forty years ago. Anniversaries are to be celebrated was particularly intrigued by the ideas and concepts expressed but they are also supposed to inspire the new generations to seize by David Searls reviewing the language of molecular and the torch and continue the path of discovery: different tools but structural biology in relation to linguistics and the possibility of the same spirit. expressing the molecular biological processes in the future in a ‘linguistic framework’ to facility their description. Appropriately, [1] D.C. Phillips, pg. 589. Structure and Function of Proteins at the Helen Berman closed the meeting describing the spirit of the Three-Dimensional Level. Cold Spring Harbor Symposia on Quantitative assembly with the following words: collegiality, community and Biology. Volume XXXVI. Cold Spring Harbor Laboratory, 1972. collaboration, passion and persistence. Cele Abad-Zapatero Where will the PDB be ten years from now? This might not be as difficult to guess, but how about predictions for the PDB at the its 80th anniversary? Very shrewdly, the organizers prepared a white board in the main hallway of the meeting where attendees could put their comments, guesses and predictions for the next celebration of the PDB at fifty and eighty years old. Prompted by the white board, I intently looked at the crystal ball a few times. Within the next ten years: Will we have a sizeable number of structures obtained by single molecule diffraction? Will the promise of these methods be realized helping us to populate the PDB with structures of macromolecules obtained ‘without crystals’? or with micro (nano?) crystals? I also made a guess at the longer projections: Would there be an entry (or a section) at the PDB of ‘far tomorrow‘ for cell organelles such as mitochondria, chloroplast? You, the reader, can make your own predictions. A more detailed account of the meeting will be presented elsewhere by the organizers. This brief note was threaded with personal notes, reminiscences, and jotted comments, combined with some scientific details of the talks presented by the prominent speakers. It is not meant to be a full report or not even a professional meeting summary. These are just the ‘notes of a protein crystallographer’ at the celebration of his 40th anniversary in the profession. In closing, I do wish that the new generations of macromolecular

25 ACA 2011 Workshop on Symmetry-Mode Analysis Winter 2011

Reflections on the ACA 2011 Workshop on Symmetry-Mode Analysis

The availability of reliable and user-friendly software tools higher-dimensional modulations still needs work. There was has now made symmetry-mode analysis (often referred also some discussion of symmetry-mode refinement as a SDPD to as reprsentational analysis) accessible to the general (structure solution from powder data) approach, which led the crystallographic community. Derived from group theory, panel to compare and contrast the requirements of displacive symmetry-modes are an especially simple description of the and magnetic distortions. degrees of freedom that arise when a crystalline solid undergoes The workshop website (www.physics.byu.edu/faculty/campbell/ a transition from high to low symmetry. Symmetry modes are smaworkshop2011) includes links to articles on symmetry-mode the degrees of freedom that “nature” uses in deciding how to analysis and also links to all of the hands-on tutorial examples distort a parent structure. and instructions. Anyone is welcome to download and work The full-day workshop was held on Saturday May 28th during through these examples on their own. the 2011 ACA meeting in New Orleans, and was attended by Branton Campbell 26 participants from academic institutions, industrial research facilities and national and international government laboratories. The presenters included Branton J. Campbell and Harold Emilio Segrè Visual Archives 2012 Calendar T. Stokes (Brigham Young University, USA) and J. Manuel The 2012 wall calendar from the Emilio Segrè Visual Archives Perez-Mato (University of the Basque Country, Spain). at the American Institute of Physics features a year’s worth of Co-organizers John S. O. Evans (University of Durham, UK) physicists at work and play, with representation from each of and Juan Rodriguez-Carvajal (Institute Laue Langevin, France) AIP’s Member Societies! Each month’s image has a unique provided many of the detailed examples presented. Alan Coehlo historical caption, and most months also have links to extended (Brisbane, Australia) and Juan Rodriguez-Carvajal further historical content on the web. 11”x17” Order it online: http:// provided critical support through the development of direct photos.aip.org/calendar/ symmetry-mode refinement capabilities within their respective TOPAS Academic and FULLPROF software packages. The workshop provided one hour of instruction on the basic concepts and applications of symmetry-mode analysis, and five hours of hands-on training in the use of the ISODISTORT and AMPLIMODES software packages to perform such analyses. Participants learned how to generate and visually explore the symmetry modes of a distortion, to decompose a known structure into symmetry-mode amplitudes, and to directly refine a symmetry-mode model against powder diffraction data using either TOPAS Academic or FULLPROF. Displacive distortions, occupational orderings, lattice strains and magnetic orderings were each considered. The most interesting transitions often involve more than one type of order parameter, as is the case with multi-ferroic materials. The workshop ended with a panel Q&A session that included each of the presenters and Andrew S. Wills (University College, London). Many of the questions involved the limitations and possible extensions of symmetry-mode analysis. One oft-requested feature is the ability to use symmetry modes to describe the orientational distortions of rigid-molecules or rigid-polyhedral units. Regarding incommensurate distortions, ISODISTORT can now treat one-dimensional modulations involving multiple superposed irreps. But the implementation of

26 Smart App Adverts_Layout 1 13/04/2011 15:39 Page 1 Puzzle Corner Winter 2011

Puzzle Corner by Frank Fronczek Answers to fall issue puzzles: DISORDERED word puzzle: TWOFOLD CRYSTAL Which Apps POLYMORPH FOURIER TWINNED Why the crystallographer couldn’t identify the chromatography fractions: Answer: He didn’t know WHAT TO “COLUMN” will YOU

What was “The Grand Ah-whoom”? How does it relate to disappearing polymorphs? Choose? “The Grand Ah-whoom” is the title of Chapter 116 of Kurt Vonnegut Jr’s 1963 novel Cat’s Cradle. It is the sound of the beginning of the end of the world, brought about by a seed crystal of the fictional polymorph Ice-Nine (melting point 114.4˚ F) falling into the sea, which causes the oceans to freeze. As a postscript to their classic 1995 Acc. Chem. Res. article “Disappearing Polymorphs” (28, 193-200), Dunitz and Bernstein quote a passage from Cat’s Cradle, illustrating the seeding phenomenon, which causes once-ubiquitous polymorphs to give way to other forms. In Vonnegut’s case, ordinary ice could no longer form, because higher-melting seed crystals of ice-nine were everywhere. At Soluble - Modern ordinary temperatures, liquid water - and thus life - could no Soluble - Classic longer exist either.

Winter Puzzles: Protein Complexes Question: What poem ends with the Law of Constancy of Membrane proteins Interfacial Angles (Steno’s Law)?

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intelligent solutions Contributors to this Issue: for protein crystallization screens Cele Abad-Zapatero, Mayank Aggarwal, Ana Bianchi, Branton Campbell, Christopher Davies, Kevin Eccles, Tim Fawcett, Joe Ferrara, Ana Ferraras, Frank Fronczek, Jenny Glusker, Shimelis Hailu, Lauren Hatcher, Brit Hedman, Magali Hickey, Orassa In-Noi, Tom Irving, Christopher Kane, Melanie Kirkham, Tom Koetzle, Vishal Koparde, Anna Kowalska, Pankaj Kumar Giri, Patrick Loll, Molecular Melissa Menard, Massimo Nespolo, Allen Oliver, Mary Parker, Dimensions Unit 6, Goodwin Business Park, Connie Rajnak, Eric Reinheimer, David Rose, John Roudebush, Willie Snaith Road, Newmarket, Clare Rowland, Amy Sarjeant, Eddie Snell, Charlotte Stern, Cheryl Suffolk CB8 7SQ United Kingdom Stevens, Ian Stokes-Rees, Leopoldo Suescun, Courtnie Vogelsberg, T +44 (0)1638 561051 Hsiu-Wen Wang, David Watkin, John Westbrook, Adrian Wright, F +44 (0)1638 660674 Briony Yorke, Erik Yukl E [email protected]

www.moleculardimensions.com www.moleculardimensions.com 27 Book Reviews Winter 2011

The Age of Entanglement: When other complaint I have is that there was no introduction to the Quantum Physics was Reborn audio. Some speeches are easy to identify, for example, the “I by Louisa Gilder. (2009) Random House Have a Dream” speech and his Nobel lecture, but others are not. ISB:978-1-4000-9526-1 Having said this, make no mistake that the words of Martin This book came highly recommended Luther King, Jr. are powerful and stirring. He was right about to me by Charlie Carter. The book civil disobedience, as was Ghandi. The process may be slow sounded fascinating so I ordered a and difficult but the results are astounding - just look at the last copy right away. The author has done American presidential election. an excellent job of researching all the personalities of the greats of quantum The Information: A History, A Theory, A theory...from Einstein and Bohr to Flood by James Gleick (2011) Pantheon Books, Feynman and Bell and beyond, while describing the concepts New York ISBN: 0375423729 of entanglement in easy-to-understand language. One feature of the author’s writing that makes the book enjoyable is that I’ve always enjoyed James Gleick’s writing interspersed throughout are details about the lives of the players and picked up a copy of The Information as and their interactions. soon it came out. I will admit it was stuck in the queue as I finished a couple of other books. The book starts off with a chapter about John Bell, a scientist at CERN. Bell himself provides a nice example of entanglement: This is a great summer read. Gleick starts off with a brief Bertlmann’s socks. What Bell did is to take Einstein’s “spooky introduction to Claude Shannon, the Bell Labs’ scientist who action at a distance” and make it understandable and, more coined the phrase “bit” at nearly the same time his colleagues importantly, provide the impetus to test it. invented the transistor. Gleick then takes a step and introduces us to the first method of long distance communication - African Next, the book follows the greats of quantum theory through drums - and how redundancy was built into the code to provide the development of the basic concepts to what we recognize error correction. While numerous methods of long distance com- today as modern quantum theory. This starts in 1909 and ends munication were developed, it was the telegraph and Morse code in 1935, with the Einstein, Podolsky and Rosen paper on what that was next great leap. But, we learn it wasn’t the telegraph that we now call entanglement. was important but the coding method, which provided for the Part two covers the period 1940 to 1952, where we are told shortest messages within 25% of ideal for English. Next comes how quantum theory was tweaked by the second generation of the telephone and the needs for switching circuits and amplifiers. theorists. Part 3 starts with Bell and follows his rediscovery of Interspersed is a discussion of Babbage’s engines, which were entanglement. We also learn about the first experiments in the decades ahead of their time. 1970s to prove entanglement is measurable. Part 4 reviews the Claude Shannon reappears as a student of Vannevar Bush at modern aspects of entanglement from 1981 to 2005. MIT and during WWII as a cryptographer and analog program- Entanglement is a big deal. Quantum computing has the mer. Shannon’s coup de grace is The Mathematical Theory of potential to change the way we do computing and cryptography. Communication, which it could be argued represents the initiation While our comprehension is perhaps still in its infancy, this of Information Theory. (I was so intrigued by this that I bought a “spooky action” certainly has the potential to change our lives, copy and the review is on page 30). Gleick then takes the reader if not our children’s. A basic understanding will go long way through a modern description of entropy and the relationship toward understanding the future ... and maybe even the past. between energy, entropy and information. We ourselves store information and Gleick describes the Speeches by Martin Luther King, verification of the central dogma of molecular biology. Gleick Jr.: The Ultimate Collection (2011) next weaves in the concept of memes first proposed by Dawkins Audiobook ASIN: B004NT1AGW. in the Selfish Gene. At this time we learn how memes have af- fected society as Gleick smoothly segues into the modern digital April 12, 2011 marked the 150th an- communication age. niversary of the American Civil War. May marks the 50th anniversary of the start of the Freedom Rides - a significant step in the American Civil Rights Crystals, X-rays and Proteins - Com- Movement. These are very important turning points in American prehensive Protein Crystallography by history, fresh in my mind because of reports on NPR. I saw this D. Sherwood and J. Cooper (2010) Oxford book in the audible.com catalog and downloaded a copy. University Press. ISBN: 978-0-19-955904-6 I was disappointed in two aspects of this anthology. First, the Tf (crystal) = Tf (motif) × [Tf (infinite speeches, interviews and rallies are anachronistic. The listener lattice)] * Tf (shape function)]. does not get the benefit of the evolution of King’s works, let alone The Fourier transform of the crystal is that the Central Park Rally in 1968, after his death, precedes equivalent to the FT of the motif (molecule) his final speech in Memphis. This was disorienting for me. The times the convolution of the FT of the lattice, a

Book Reviews Winter 2011

series of Dirac delta functions and the FT of the shape function, is communication into a few simple theorems that seem obvious. all you need to know. Well not really, but if you truly understand Instead of trying to review the book, I will tell what I relearned. this equation then you are a long way toward understanding the First, if you want to get your point across you need five things: a principles of x-ray diffraction. message, a transmitter, a channel (which is likely to have noise), The first two-thirds of this book was like a thriller to me. Even a receiver and finally an object to acknowledge the content. though I knew the answer, I wanted to see how the author would This applies to every form of communication. I have a col- address the next topic and I could not put it down. The last third league whose accent I cannot understand and who claims I am did not have the same grip on me and I kept asking myself what going deaf. In order to understand each other we have to repeat happened - did someone else write Part III? The book is divided messages at the appropriate level of redundancy to ensure they into three parts, but you know that already: Part I is Fundamentals, are communicated. After reading the book and thinking about Part II is Diffraction Theory and Part III is Structure Solution. it, I realize that some of the redundancy condition is fulfilled Parts I and II provide an integrated approach to teaching by body language and facial expression. His lips don’t move. diffraction theory. The authors take the reader through crystal Maybe I am doing some sort of primitive lip reading to fill in the basics and the wave theory of electromagnetic radiation along blanks and when I can’t see him I don’t understand him. Taking with the mathematical tools to understand them. In Part II the this further, the best way to make sure your message is received authors painstakingly develop diffraction theory by analyzing properly is to have the receiver repeat the message in his own one dimensional lattices then three dimensional lattices. Next the words. Of course, there is little one can do if the receiver has a authors explore the concept of lattices with motifs and develop memory problem and promptly forgets the message. all the details from first principles. The latter includes the deriva- Let’s think about email. How often do we feel inundated by tion of the Laue equations and Bragg’s law. I found the step wise the number of messages we receive in a day? The point at which description of the Fourier transform and the effect of applying we stop responding is perhaps the point at which the bandwidth it to various functions and objects something that would help of the receiver is exceeded. students immensely in understanding the relationship between direct space and reciprocal space. The theory behind CDs and MP3s is described in the book; that is, sampling digitally at twice the highest frequency to capture all Part III provides a description of the modern methods for protein the information in a signal. Note, that this is not an original idea crystallography. Much attention is spent on Patterson methods of Shannon’s. Efficient compression is also described. and the phase problem, with the same attention to detail as the first two parts. There is a good description of least squares refine- This is a very short book but, looking back, it is probably one ment and the adaptions for constraints and restraints. Maximum of the most important books of the modern era. likelihood and simulated annealing are also described. However very little about statistics is discussed. This is a very important The Mathematics of Life by Ian Stewart topic in crystallography and deserves more space. I found Part III (2011) Basic Books, ISBN: 978-0-4650- lacking in the practical aspects of modern protein crystallography 2238-0 although it is very well referenced. Ian Stewart suggests that there have been five revolutions in biology and that we are The Mathematical Theory of Com- experiencing a sixth one now. He first lays out munication by Claude E. Shannon and the five revolutions: invention of the micro- Warren Weaver (1949) Library of Congress scope, the classification of life, the theory of Card Catalog Number: 49-11922 evolution, the discovery of genetics, and the determination of the A couple of months ago I read The In- structure of DNA. The current revolution is then the mathemati- formation by James Gleick (see review on cal interpretation of biological information. As the book follows page 28), which talked in detail about The the timeline of discovery, chapters elaborating on Stewart’s Mathematical Theory of Communication by Claude E. Shannon. position are interspersed with chapters describing the first five Gleick’s concepts intrigued me so I thought I would read his revolutions. Chapter 2 provides a brief history of the technology book for myself. It was originally published as a pair of papers that led to the invention of the microscope by Leeuwenhoek and in the Bell System Technical Journal in 1948. I found a 1998 information that the microscope revealed - small creatures and paperback edition on Amazon, but I probably could have found cell structures - and how it impacted science. The next chapter a much early version on the Barnes and Noble used bookstore. explores Linnaeus’ classification scheme. Gleick does a much better job of summarizing the content than Chapter 4 is the first chapter to look at the impact of mathematics I could hope to do. TMTOC is a masterpiece. There is a forward on understanding biology. Here we see the use of the Fibonacci by Richard E. Blahut and Bruce Hajek. The section by Weaver is series to describe plant growth and an explanation of why it works. titled Some Recent Additions to the Mathematical Theory.Unless The next chapter is devoted to evolution and nicely summarizes you remember your statistical mechanics, it is a good idea to the Wallace-Darwin theory. Chapter 6 introduces the reader to read these introductory sections. Shannon’s work is math, plain Mendelian genetics and chapter 7 reviews the determination of and simple. What is so interesting is how he distilled modern the structure of DNA.

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The remaining chapters support the author’s thesis that the decisions regarding personnel, including the selection of Cheney sixth revolution is mathematics. A description of the Human for VP, and the Cabinet and Supreme Court after the election. Genome Project, and how it was realized and the results (not very The remainder of the book covered a variety of disparate topics, useful yet), is followed by reclassification of life via heuristics including his decision to limit stem cell research, 911 and the and associated calculations to best define the tree of life. I found immediate aftermath, the wars in Afghanistan and Iraq, Katrina, chapter 10 particularly interesting in the way that Stewart describes aid to Africa to combat AIDS, the Surge, bringing democracy the packing of virus particles in 3 and 4 dimensions. The latter to Iraq and Afghanistan and, finally, the current financial crisis. representation allows for a lattice representation of icosahedra. I believe that the book does in fact answer the two questions of We only see the non-lattice representation in three dimensions. what and why. Is he telling the truth? I believe that he is telling the Chapter 11 covers neural processing which includes a discussion truth (as he sees it). I have disagreed with many of his decisions, about signal transmission, walking and image processing in the but history tells us he had bad information. Did he adequately visual cortex. Stewart next looks at knots and folds, important for question the information? History also tells us that he did not. understanding DNA and proteins. In chapter 13, the author looks To paraphrase Bush, “I will be long gone before history decides at stripes and spots and how we model their generation. Game if I made right decisions.” I thought the book was well written, theory and how it impacts evolution is described in chapter 14. but Bush did have the help of speechwriter Christopher Michel. Chapter 15 takes a look at networks while Chapter 16 reviews Finally, I did have to laugh when he concludes with a descrip- population dynamics. The next two chapters ask the questions tion of cleaning up after his Scottish terrier on a morning walk “what is life?” and “are we alone?” These interrogatories are after leaving the White House. He says it was ironic that he was intimately related since we may not be alone and we might not picking up that which he had been avoiding for the last 8 years. recognize life unless it looks a lot like us. The last chapter summarizes the author’s proposition regarding the sixth revolution of biology. Autobiography of Mark Twain, Vol. 1 by Mark Twain (2010), University of California Press The book is well written and well referenced. The author has 2010 ISBN: 978-0520267190 a grasp of the literature and uses it well. It is a book I would recommend for a good history of the integration of biology and My mother gave me a copy of this for my mathematics targeting the average reader. The author does take birthday last year. I let it sit on the nightstand a few jabs at American philosophy but I think readers of the before cracking it open because I had heard book would understand. some less than stellar reviews and, frankly, it was heavy and I was afraid it would hurt the dog if I fell asleep and it tumbled off the bed. Decision Points by George W. Bush Reviewers should not read reviews. (2011) Crown Publishing, ISBN: 978-0- The introduction, by editors from the Mark Twain Project, 307-59061-9 describes Clemens’ strict rules for the publication of this book: I bought this book because I felt that, in nothing for 100 years after his death, a second edition 25 years order to properly discuss what happened after the first edition, and a third and final edition another 25 during the years 2000-2008, I needed to years later, each disclosing a little more. The reason for this is know what President Bush was thinking and that Clemens wanted to be honest but not offend anyone nearly why. When I told my mother I had bought or recently deceased. a copy she admonished me for paying full It turns out that, although this is a long book, it is by no means price and I told her I got my copy for 80% off. My colleague tedious. Clemens’ philosophy on autobiography is to write about Mark Benson heard me talk about the book and dared me to what you want when you want. Herein lies a problem: if you review it, so here it is. expect the autobiography to follow chronological order then you The book is organized around various episodes in Bush’s life. will be disappointed. However, if you treat this book as a series The result is that topics are fully explored from start to finish, so of short biographical sketches and essays (after the introduction) there are overlapping timelines. I don’t think I have to say this you will be treated to the gift of Clemens’ prose and a time cap- but please make sure to read other books that cover this period. sule of American politics, religion, business, home life and war. I recommend Twilight of the Bombs by Richard Rhodes for a What I found most fascinating is that little has changed in the different perspective on the issue of WMD in Iraq as well the past 100-plus years. For example, I found the story of Clemens’ 9/11 Commission Report (for obvious reasons). threat to sue the phone company for breach of contract for failure The book starts off with a brief description of why he wrote it. to install a line humorous yet contemporary. The first chapter addresses his decision to quit drinking the day I enjoyed reading this and look forward to Volumes 2 and 3. after his 40th birthday and his subsequent return to his faith. It Joseph D. Ferrara also describes his childhood and the story of the loss of his little sister to leukemia. Chapter 3 covers the decision to run first for Governor of Texas in 1994, and then President in 1999, and include details about how he ran the campaigns. The next chapter covers

32 ACA Election Results for 2012 Winter 2011

Cheryl Stevens -Vice-President lographers as they develop their research programs and their careers. ACA Election Results Advocate for the ACA in the larger scientific community, especially with respect Council Officers to the importance of x-ray diffraction in an expanding group of scientific disciplines. Vice President Cheryl Stevens Educate crystallographers, other scien- Secretary tists, and the general public about crystal- Patrick Loll lographic concepts, tools, and applications. Provide leadership to the Special Interest Standing Committees Groups as they determine programming for annual meetings. Communications Secure funding for our programs and Eddie Snell initiatives so that we can be as strong as Continuing Education possible. Amy Sarjeant Data and Standards Office of the Dean, Ogden College of My positions as chair of a large and John Westbrook Science and Engineering, Western Ken- diverse department at a small liberal arts tucky Univ., Bowling Green, KY. college, Associate Dean for Research, member of the Advisory Committee of Research Interests: My research fo- SIGS the Louisiana Cancer Research Consor- cuses on the use of x-ray crystallography tium, Director of the Molecular Structure for determination of the structures and and Modeling Core facility, researcher in Biological Macromolecules charge densities of inhibitors of cancer Chair-elect: Fred Dyda crystallography, and teacher have given growth and initiation (P450 and tyrosine me the experience necessary to serve on General Interest kinase). I am also interested in QSAR, Chair-elect: Jeanette Krause the ACA Council. I am confident that my substrate docking, and database mining past accomplishments, experiences, and Industrial of these enzymes/substrate systems. My Chair-elect: Magali Hickey suite of transferrable skills will serve me research projects have been funded by well during my tenure on Council. Secretary: Mark Oliveira the NIH, Department of Defense, Board Materials Science of Regents, and the Petroleum Research Chair-elect: Peter Khalifah Fund. Patrick J. Loll - Secretary Neutron Scattering Chair-elect: Katherine Page Statement: It is an honor to have been Powder Diffraction elected Vice-President of the ACA. I at- Chair-elect: Antonio Dos Santos Moreira tended my first ACA meeting in Columbia, Service Crystallography Missouri (spring, 1983) when the ACA Chair-elect: Christine Beavers had two meetings each year and hosted Small Angle Scattering them on college campuses. I was fortu- Chair-elect: Richard Gillilan nate enough to be able to serve as a local Secretary: Volker Urban co-chair for the annual meeting in New Member-at-large: Ken Littrell Orleans in 1990. It was the first meeting Small Molecules that the ACA held entirely at a hotel. We Chair-elect: Louise Dawe certainly have grown in both membership Secretary: Carla Slebodnick and diversity of scientific interest since my Synchrotron Radiation early days. I was impressed then by the Chair-elect: Graeme Card tight knit community of crystallographers Young Scientist and still believe that type of community Chair-elect: Albert Reger exists. I look forward to being involved, as Vice-President and then President, Professor of Biochemistry and Molecu- as the ACA plans for the future of our lar Biology, Drexel University College of organization and community. Canadian Division Medicine, Philadelphia, PA. I believe that as a professional society, Research Interests: Structural basis of Chair-elect: Gerald Audette it is our responsibility to: antibiotic activity; anesthetic recognition

Organize intellectually stimulating and by proteins; deubiquitinating enzymes; relevant conferences. This is especially macromolecular crystallization. important for engaging young crystal-

33 ACA Election Results for 2012 Winter 2011

for the ACA Communications Standing ACA and the importance of that research Statement: The ACA has been a fantastic Committee. After putting the coffee cup in advancing our knowledge of the world resource for me over the last two decades, down the first question I asked was what do around us. My area of interest is biological and I am delighted to be able to support its they do? After some further conversation crystallography but it’s important that the continued success by discharging the duties and a little research on the ACA website, Communications Committee encompass of the Secretary. In addition to acting in an I found that they “meet annually to plan all the areas exemplified by the member- organizational support role, the Secretary the work of the Committee, coordinate ship and show the importance of crystal- is a member of Council, and as such can electronic and printed publications of the lographic research and why it should be influence the ACA’s future direction. I feel ACA, organize a press conference at the strongly supported. I’ve been a member of prepared for this role, since: 1) my own annual meetings and prepare reviews of the ACA since crossing the pond in 1996 research places me within the burgeoning crystallographic research”. I’m probably and have been to every ACA meeting since structural biology “wing” of the ACA, and the worst person to be involved with this then. The ACA has helped me by bringing I have developed a keen appreciation for as I still have lapses putting the ‘u’ in together a scientific family (and the uncle the tremendous new challenges facing color and talk about aluminium quite a lot. you don’t talk about in the cupboard) with structural biology in the post-genomic era; However, I noted that the description of common interests. I feel it’s important to and 2) during my career I have also been the committee used a capital ‘C’ therefore give something back to the ACA. My way lucky enough to be exposed to many other it must be important. Sometimes it’s easy of doing it is by serving on this committee. aspects of diffraction, including chemical to make decisions with an appropriate coffee deficit in the morning. I said yes and crystallography, methods development, Amy Sarjeant Continuing Edu- solution scattering, and crystallographic found I had to write a description of what education. These experiences have given I’d do should anyone be foolish enough to cation me an appreciation for the extraordinary elect me. I’m a physicist who took a right diversity and scope of the disciplines instead of a left and ended up looking at falling under the ACA’s umbrella, and I proteins instead of particles. I found many believe it is critical that the ACA continue of them to be difficult to crystallize (both to represent the broadest possible spectrum the proteins and particles) so I’ve gradually of interests. As Secretary, I will work drifted toward resolving this and in cases conscientiously toward this goal where I can’t, staying with the solutions. This has given me a background in many . of the areas that the ACA represents. I’m Edward Snell - Communications equally capable of communicating with a biologist or beamline scientist and of stepping outside my comfort zone in protein crystallography to look at a broader view of the field. Department of Chemistry, Northwestern University, Evanston IL. Jesting aside, I’m fascinated by crystallography - the ability to see the world on Research Interests: Structure elucida- an atomic scale. At every level it offers tion and compound identification of com- richness to those who take a closer glance plex network materials via single crystal - the key for the Communications Com- and powder diffraction. mittee is encouraging that more detailed Statement: As single crystal x-ray glance. Beyond the science that each of us diffraction becomes a widespread tool is interested in, we see crystals produced for chemical analysis it is our job as Hauptman-Woodward Medical Re- that are as beautiful as the most precious crystallographers to ensure that each new search Institute, Buffalo NY. gemstones (and to their growers just as generation of chemists understands the valuable). From the biological perspective Research Interests: Macromolecu- fundamentals of this technique. Modern the structures that result reveal fascinating lar crystallization, metalloproteins and instrumentation and advancements in images of life and these images provide complexes, radiation damage, technique software have allowed crystallographic the landmarks for a landscape that reveals development and complementary struc- experiments to become routine such that the very living process. tural methods, e.g. small angle solution even those who have no formal training can scattering. I’d like to use the Communications solve structures. Consequently, the casual Committee to bring this perspective to user may lack a full understanding of both Statement: Beware of Greeks bear- the general public, the decision makers the power and the limitations of the tech- ing gifts (especially if they are large and and our colleagues in other disciplines. nique. It is imperative that those who use wooden). I was reminded of that saying I’d like to raise the awareness of the di- crystallography to support their research on receiving a phone call with a polite versity of research encompassed by the are able to do so wisely. To this end, the query on whether I might consider running foundation of crystallographic education

34 ACA Election Results for 2012 Winter 2011 should begin within the undergraduate domains. Current projects include: The tabase resources and software applications curriculum. In much the same way that RCSB PDB (rcsb.pdb.org), the Protein the committee could negotiate licensing techniques such as mass spectrometry Structure Initiative Structural Biology incentives for ACA members, facilitate and NMR are introduced and continu- Knowledgebase (sbkb.org), the Nucleic access to these resources for academic ally reinforced throughout undergraduate Acid Database (ndbserver.rutgers.edu), users, and promote the adoption of com- education, so should crystallography be an the 3D Electron Microscopy Database munity data standards. integral part of basic chemistry. (EMDatabank.org), the mmCIF & PD- The committee can also sponsor educa- It has been noted that there is a lack of BML Resource sites (mmcif.pdb.org & tional outreach activities that take advan- young crystallographers entering the field pdbml.pdb.org), and Ligand Expo (ligand- tage of ACA resources such as RefleXions, to pick up where retiring developers are expo.rutgers.edu). annual meetings, and the ACA website. leaving off. By demystifying crystallog- Statement: The crystallographic com- Some high priority educational activities raphy for young chemists, we can spark an munity has a distinguished history in include: introductory or tutorial programs interest in the discipline that will carry over developing standards for data representa- for new and young investigators, programs into graduate and post-graduate careers tion and data quality. I believe the ACA focused on data integration, and programs and help to fill this gap. By developing Data Committee should continue to play an targeting data issues with new and leading educational programs such as the ACA important role in supporting these activi- edge technologies. Summer School, we can reach scientists ties as it is uniquely positioned to promote Data standardization can also extend to of all levels and encourage them not only a broader understanding of existing and providing unambiguous digital identifiers to use crystallography to support their emerging data standards. for individuals. A number of open stan- research, but also to continue to develop This could could be done in various dards are emerging which aim to provide the technique. ways. The committee can identify new this functionality. By selecting an open In my current position at Northwestern, ways to support and promote the activities identifier standard and facilitating its adop- I have the opportunity to participate in of the public data repositories and open tion by the ACA, the DSC committee can undergraduate and graduate level classes source software projects on which our help members establish secure and portable where crystallography is incorporated community depends. For commercial da- digital identities linked to their professional in the coursework. It is inspiring to see profiles and publication data. undergraduate students elect to pursue crystallography for their independent research projects, and equally inspiring Revolutionary Tools to help graduate students solve their own for Crystallography structures. I will bring this same enthusiasm for crystallography to the Continuing Education Committee MicroRTTM Capillaries and and Capillary Aligner John Westbrook – Data, Stan- Find out why your crystals don’t dards, and Computing diﬀract. No glass. No wax. Low background. For high-throughput room T diﬀraction screening. Reusable Goniometer Bases No more glue! Positive gripping action securely holds your loops. Quickly assemble base-loop combinations to match your crystal harvesting and data collection needs. Cryovials and Assemblies SPINE standard magnetic vials and vial, loop and base assemblies. Compatible with all hardware.

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35 ACA Corporate Members Winter 2011

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DIAMOND $5000+ International Union of Crystallography

36 ACA New Orleans - Travel Award Winners Winter 2011

The following notes were written by S c i e n c e solve difficult structures, and many people recipients of 2011 ACA travel grants. They is not only provided valuable suggestions on how to were asked to comment on their personal about dis- improve the technique. covery, but experiences at the ACA meeting: what I was able to catch up with people from it is also they thought of the venue, the events the RCSB, CCP4, Phenix, Global Phas- about com- for young scientists, the overall program ing, and HKL. Speaking with beam line munication. and their own presentation, were they scientists also allowed me to discuss some Thanks for first timers and whether or not they are promising collaborations in person rather giving me ACA members. They were unanimous than by phone or email, and some of these an opportu- in giving thanks for the award and many collaborations are now moving forward. nity to ex- indicated that they would not have been There were many interesting talks even for perience a able to attend without the additional a non-crystallographer such as myself, and conference support provided by the student travel I was impressed to see how many sessions focusing on fund. These ‘kids’ are our future – please Hsiu-Wen Wang were standing-room only. keep this in mind when you are asked to a wide variety contribute to the travel fund. of crystallographic studies. I am now an The engagement of the YSSIG was also ACA member and this was my first ACA great -- a group of early career research- The orga- meeting and it was a great pleasure to meet ers who want to make connections and nization of and talk to so many different people. I was contribute to the effectiveness of the ACA the meeting very excited to talk to those who share itself and add to the value of the meetings created a the same ideas that I do and to listen to by helping develop the field and growing perfect envi- those who are passionate about the world the membership. ronment for of symmetry in different subjects. Lots of Finally, what a great city New Orleans interaction what I learned during the meeting will be is! It was great enjoying the food and with experts valuable in my future research and I plan atmosphere with colleagues and we look in the field to rejoin the ACA next year. forward to hosting the ACA here in Boston and gave New Or- this time next year. me the op- leans was portunity to I was ex- my first ACA meet other tremely excited experience. researchers when I first saw As a com- like myself. the program for putational I particu- the meeting as biologist it Vishal N Koparde larly enjoyed a number of was interest- the presentations in the Protein Structure sessions were ing to spend Initiative sessions and believe that it would extremely rel- several days be great if, after the meeting, the talks were evant to my area s p e a k i n g available for download as PowerPoint files of research. with indus- for attendees. I would also like to point out Without the try scientists, that the food at the opening ceremony and travel grant it visiting the the YSSIG mixer was really delicious and Ian Stokes-Rees Briony Yorke would have booths, and provided a good taste of Cajun hospitality. been difficult for seeing some of the latest and greatest I was extremely honored to present my me to fund the trip from the United King- equipment on display. As an engineer by research to some of the best protein crys- dom and so I am grateful for the oppor- training, scientific instrumentation always tallographers in the world. Their feedback tunities presented to me by the ACA both fascinates me. My own research focuses has been the most valuable for me and I before and during the conference. mostly on novel computational techniques am sure will help me propel my research As a new PhD student starting my re- for protein structure determination, so I in the right direction. search in time-resolved crystallography I collaborate with crystallographers. Dur- was particularly excited by the opportunity I would also like to thank my mentor, ing the past year some of the tools and Glen Kellogg, for supporting me in every to see both Keith Moffat and Philip Cop- techniques I’ve worked on have had wider pens present their work. As a first time way possible. I look forward to attending use in the community, so attending the more ACA meetings in the future. attendee I was a little apprehensive about meeting allowed me to present a poster attending without other members of my on this work and to speak with people group or PI but found the atmosphere who had tried the web-based service we welcoming and supportive. It was easy to host at Harvard Medical School. People approach people to discuss their work and who hadn’t used the service also took I found that even the most distinguished time to talk about how it could help them

37 ACA New Orleans - Travel Award Winners Winter 2011 scientists were happy to take the time to I have only one suggestion for future have some background presented to give share their thoughts regarding my poster. meetings which might be helpful. It would the audience a connection between the I was honored to receive the RSCB PDB be excellent if the chairs of parallel ses- crystallography and the properties of the poster prize and found the awards banquet sions would kindly request from speakers materials. I also felt obliged to give some provided an opportunity to socialize with to keep their talks within the allocated time background on the crystal structure and people working in diverse fields. limit. This would allow the participants the techniques I used for the refinement. The location of the meeting was fantas- to move from one session to another dur- But after doing all this, I felt like my talk tic, everyone seemed to appreciate being ing the breaks between speakers without “fell flat”. I think it was just too much so close to the cultural center of New Or- disturbing anybody’s talk. information at once for a general audi- leans and there were many opportunities I am looking forward to Boston! ence. It was an experience to learn from, to sample the local cuisine and culture. and I’m happy for it. I hope to attend and This was present at ACA again! I would like to extend my thanks to the my first ACA many people who went out of their way meeting as This was my to help make my trip both productive and well as my first ACA con- enjoyable. first visit to ference, and it I am a grad- New Orleans. was very en- uate student It was also the joyable. The at Technical first time I had smaller size and University of presented my tighter focus Lodz, Poland work to an was a nice con- and a visit- audience of trast to larger ing student crystallogra- general-interest at University phers and I meetings. The smaller size of Virginia. I really did not Melanie Kirkham was excited John Roudebush know what to also facilitated to have an expect. meeting new people, and the tighter focus meant there opportunity My first impression of the meeting was to present were many engaging presentations close Anna Kowalska in regards to its size: larger then a Gordon enough to my field to be of interest, but results of my conference but smaller then ACS or MRS. scientific work far enough away to introduce me to new Even smaller considering that I belong ideas and research areas. at the meeting in New Orleans. to the subgroups of small molecule and The whole time I spent in New Orleans solid state crystallographers. I missed the I started the ACA experience by attend- was really interesting and fruitful. This was new attendee orientation session due to a ing the Symmetry-Mode Analysis work- my first chance to attend such a prestigious preexisting conflict, so I felt a bit confused shop taught by Branton Campbell, Harold world class conference. The excellent when I first arrived. Fortunately some col- Stokes and Manuel Perez-Mato. The presentations lived up to my expectations. laborator friends were happy to show me workshop was an excellent introduction to around and soon enough I felt welcome. a newer technique with lots of potential for I am excited about my scientific work, extracting meaning from crystal structure and I feel grateful to have been able to The conference attendees and events all distortions and for looking at the relation- share and discuss my results with outstand- gave the impression of a small community, ships between structures. My only wish is ing professionals in the field. This was an and a nice event to see your friends at, that we would have had more time to go excellent platform to establish myself and year after year. The Would you Publish into the details of the technique. gain new insight into possible areas of re- this session was both informative and search. I attended numerous lectures and entertaining. I learned and laughed a lot. During the conference itself, I attended some of them broadened my knowledge The award dinner was a bit of a mystery to primarily the materials science-oriented in areas I am already familiar with, but me. I didn’t buy a ticket, but in hindsight sessions. These sessions contained a lot there was also a whole list of subjects that I feel like I should have, because most of interesting talks, including in the areas were still an enigma for me. That reminds people did, although I didn’t really feel of pair distribution function analysis, me of a quote of Isaac Newton “What we “in the know” enough to go. The city of magnetic structures and many reports of know is a drop, what we don’t know is New Orleans was a fantastic experience: distinctive crystal structures, superlattice an ocean”. I am sure that attending the architecture, culture, waterfront, wine bar structures, etc. I was honored to be asked conference helped to fill a little bit of this and music are just a few words that describe to present in the Materials for a Sustainable ocean of my ignorance. Also as a graduate my memorable experiences. Future session, chaired by Ashfia Huq and Claudia Rawn. The other speakers in the student at Polish and American universities When it came time to prepare my talk this international conference was a perfect session presented many insightful talks “knowing your audience” was a challenge. in areas such as batteries, thermoelectrics place to build a scientific network between My area, solid state chemistry, begs to not only two continents but worldwide. and metal-organic framework materials.

ACA New Orleans - Travel Award Winners Winter 2011

I was not previously an ACA member, Research Symposium. Awards for out- since that first interaction with ACA and joining specifically for this meeting and standing research presentations were given with those whom compose its membership, I have also enjoyed the Physics Today to Stephanie Cowin of the University of I have been a member. As my scientific magazine. The ACA’s commitment to Missouri-St. Louis for her presentation, career has progressed, I still feel that the supporting upcoming and early-career Steric Effects of Metal Halide Layers and passion displayed by its members and staff crystallographers is also very helpful and Clusters and to Mary Elizabeth Parker of can serve as an example to all scientific encouraging. Continuing to be an ACA the University of Tennessee-Knoxville societies. Again, I sincerely thank the member is definitely in my plans. for her presentation titled Single Crystal American Crystallographic Society for I continue Growth, Crystallography and Magnetic their generous award of the travel grant. to marvel at Properties of Maus’ Salt. To see the poise The annual meeting of the ACA was an the new and each of these young ladies displayed dur- extremely rewarding experience, one that amazing sci- ing the course of their presentations was I plan on continuing in the many years entific discov- very rewarding. to come. eries being As always, the Cool Structures session reported each was very interesting. The results reported This was my year. One of by Nathan Schley on his water-soluble irid- first international the first talks I ium half sandwich complexes for catalytic conference and attended, Mas- water oxidation were quite fascinating. I I traveled from sively Paral- later marveled at the presentation by Peter Cork in the Re- lel Geometric Müller in which he outlined the course of public of Ireland Calculations actions he took to solve and refine a tricky to attend. As a of Small Mol- crystal structure. Later, the structure and PhD student in-

ecule Crystal disorder in K4V(NCS)6(OCMe2)x was volved in crystal Eric Reinheimer Structures, was described in great detail by Saul Lapidus. engineering and presented by The session I found most beneficial cocrystalliza- Jason Mercer during the first GIG. I highlighted crystallographic teaching tion, the amount found this talk fascinating as these meth- techniques and how ingredients from your Kevin Eccles of crystallography ods could be used to find candidate void local grocery store can help to teach how I do is focused to- spaces in metal-organic frameworks and the proper screening of conditions can be wards small molecule crystallography. For to design small molecules for host-guest streamlined to accentuate teaching of high me the ACA meeting was both enjoyable interactions. This talk was followed by a throughput methodologies. Later in this and educational bringing together a large talk by Olga Smirnova where she outlined session, Nigam Roth highlighted some variety of disciplines that showcased the her work on new models in mathematical crystallography experiments using amino broad range and challenges of crystallo- crystallography. In the session covering acids, useful for an undergraduate labora- graphic research. The meeting showed me practices useful in the publication of crys- tory because of their ease in crystallization the limitless potential of crystallography, tallographic data, I especially enjoyed the due to hydrogen bonding effects. and the importance it has on everyday talk presented by Jerry Jasinski in which he research. outlined the crystallographic publication The poster sessions always represent a wonderful opportunity to peruse examples The friendly atmosphere and helpful toolbox he has used successfully with his nature of both the ACA committee and undergraduate researchers. As a young of diverse research topics presented by researchers from around the globe. Dur- the attendees made the meeting a pleasant crystallographer, I found his instruction experience for me. I thought the research very worthwhile and informative. ing the course of my poster session, I had the chance to meet and discuss the presented was outstanding which reflects I also attended the series of lectures dedi- formation of a potential collaboration the tremendous job the program commit- cated to Philip Coppens. The talk given with a researcher from UC Davis. Poster tee did in selecting the speakers. I enjoyed by Eric Collet was excellent and summa- sessions such as these not only highlight meeting researchers who were as passion- rized how time resolved x-ray diffraction the great work by each researcher, but also ate about crystallography as I am. techniques can be used to study materials provide the backdrop for critical thinking The conference was different than what capable of undergoing a phase transition, and idea exchange. One cannot discount I was expecting. The atmosphere was such as the famous TTF-chloranil. Later the camaraderie that exists among crystal- relaxed and I received many positive sug- talks during the same symposium by Yu lographers. The poster sessions gave me gestions and comments on some problems Wan and Sebastien Pillet summarized how the opportunity to interact with many great that had come up in my research. The the methods pioneered by Coppens have crystallographers whose careers and suc- new student orientation on the first day been extended to spin crossover materials. cesses I hope to someday mirror. was particularly important. It allowed me Later, I was given the extreme pleasure The first professional conference I at- to meet and talk with other new students of filling in for Katherine Kantardjieff as close to my own age that helped remove the session chair for the Undergraduate tended as a young MS student was the 2001 ACA meeting in Los Angeles. Ever some of my nervousness. The session was

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chaired by a student that also helped me T h i s w a s This was adjust to the conference lifestyle and plan my first ACA my first ACA my schedule for attending talks. The meet- meeting and it meeting and ing was so vast, with numerous sessions was a very good my first reac- occurring at once, so it was very good to e x p e r i e n c e . tion upon ar- able to plan in advance which sessions The presenta- rival was the to attend. tions were in- s m a l l s i z e The speakers in the sessions I attended formative and of meeting, were well prepared and jumped straight showed me the which is very into the topic. Most speakers talked about current frontier different from the topic at hand, and did not over sell research in the the annual a long introduction. A key session for field, especially meetings of anyone interested in an academic career in protein crys- larger profes- tallography. Christopher Davies was the one on Scholarly and Pragmatic Shimelis Hailu sional societies. Aspects of Crystallographic Publications The presenta- I thoroughly Practices. This session proved insight- tions were on enjoyed the smaller group because I could ful with current editors of top journals the exact scheduled time and the way the navigate around to the different sessions discussing common errors and problems meeting was organized as a whole was with ease. Also, I especially enjoyed my that arise during publishing. All the poster perfect. I noticed that almost all of the time at the meeting because it was my first sessions were very enjoyable and allowed posters I saw were on large molecules or specialized meeting. Being around other for a more active discussion in an informal proteins and very few were on small mol- individuals that shared a similar interest setting. The posters on display varied ecule structures. I learned (if this meeting in using crystallography gave me a greater across a broad scope. was any indication) that this field is among appreciation for the technique. This was those that are lacking in diversity. Certain areas of the conference were evident during the poster sessions. In dis- weak such as professional odysseys, which T h i s w a s cussing my research, everyone I spoke to was an informal discussion about career my first ACA understood the complexity and work that paths and life choices. I could relate to meeting as I am goes into our research making the discus- the discussion about the uncertainty in new to the field. sions more meaningful for me compared choosing between academia or an indus- Having begun to those I have had at meetings where the trial career, however I did not really feel a postdoc in a attendees do not understand or use crystal- that it gave me any insights into my own protein crystallography. Lastly, this meeting allowed me personal choices. A major disadvantage lography lab to connect with professors and students was that presentations by undergrads and about one year from around the country that provided PhD students were competing against ago, I particu- a wonderful networking opportunity for more well known speakers. I tended to larly enjoyed the future in terms of potential reviewers, attend the talks by the more well known the inclusive colleagues, and employers. Overall, I speakers and, as a result, did not attend as Erik Yukl a t m o s p h e r e thought the meeting was productive and many undergrad and young PhD students which provided well organized. This being my first meet- presentations as I would have liked. A graduate students and postdocs the op- ing, I did not really notice anything that I comment for future planning would be to portunity to engage with more senior would change for future meetings. I plan have undergrad and young PhD students scientists. Despite my novice status, I was on attending the ACA Meeting annually talks all on the same day. even invited to present my research which throughout my career. was an exciting, albeit somewhat nerve- The ACA I am currently an ACA member and I wracking, opportunity. plan on continuing to be a part of the ACA. meeting had I hope that my experience in the ACA will The quality and impact level of the sci- a s p e c i a l help convince fellow academics at my ence presented at the meeting was excep- significance university to become a part of the ACA. tional. I had the pleasure of hearing about for me. I am One of the major aspects of an academic some very exciting research in protein A rg e n t i n e lifestyle is publishing in journals. Work- crystallography and was also introduced and this was shops and tutorials on publishing would to some tools and techniques with which both my first be of great interest to undergraduate and I was not familiar. This is the essence of a international postgraduate students. ACS Publications successful meeting, the introduction of new conference has a similar idea using e-mail and video and stimulating ideas. The meeting was a outside Latin links called publishing your research 101 wonderful introduction to crystallography America and series, which I have found very useful. and I hope to continue attending for many my first stay years to come. Ana E Bianchi. in the US.

42 ACA New Orleans - Travel Award Winners Winter 2011

I was impressed by the diverse top- with George Sheldrick and taking a picture T h e A C A ics presented, by the quality of the oral with Ton Spek, I had more fun than when meeting pro- presentations and by the huge number of I went to Comic Con. vided me with posters, which provided me a wonderful There was a wonderful diversity of talks. a much broad- opportunity for interacting with other re- er perspective searchers on subjects related to my own My biggest problem was deciding which talks to go to and which to subsequently about current ad- studies . The meeting was really nice and vances in x-ray positive for me. My English is not fluent. miss. The most interesting sessions for me were Crystallography and the Search for crystallography Therefore, I really appreciated the patience than you find and efforts made by both my peers and the New Materials, Materials for a Sustain- able Future, and, my favorite, Would You at most confer- experts to understand me when I explained ences. This will my work. I also value the suggestions I Publish This? Due to a last minute can- cellation, I was also given an opportunity enable me to de- received on ways to improve my research velop avenues results with other techniques. to speak about my research in the general Pankaj Kumar Giri session and met with wonderful support for my research For my first trip to the US I found New and probing questions. and expand my scope to include areas I Orleans to be an attractive city with fas- hadn’t thought of, now and throughout cinating history. I was able to visit two By providing an informal and welcom- my professional career. The PHENIX of its plantations and they were certainly ing atmosphere, the ACA provides a unique workshop was very useful. It provided a impressive. opportunity to make connections and learn good starting point for the remainder of my about new research. I plan on continuing I would like to conclude this short letter meeting experience. Most of all, I would as a member of and hopefully attend the say that this experience has brought me a saying that I shall have very nice recollec- Boston meeting. tions of the days I spent there. renewed passion and interest in the work A t t e n d i n g that I do as I now see how it fits in and This was ACA 2011 was relates to work done by others. my first ACA a rewarding meeting and Many of my own research ideas have experience for been born out of my interactions with other I became a me. Not only member just scientists (or hearing their presentations) did I meet top at conferences. Although I have attended prior to at- scientists in my tending the other academic conferences and meetings field, but I also none of them compare to the discussions meeting. I met other stu- consider my- I had with my peers and great scientists dents interested on such a broad range of interesting sci- self a budding in crystallogra- crystallogra- entific topics in New Orleans. The entire phy and gave experience will be quite memorable to me. pher, and ACA my first talk at membership Mary Parker Although there was time for socializing a professional con- and relaxing, science was intertwined has provided ference. Preparing for my talk was an me with an with everything we did. The injection Melissa C. Menard experience in itself. Turning the research of mentors into many of the lunches and opportunity to I had been working on for the past year connect with other crystallographers dinners (especially the mentor and mentee into a concise presentation helped me session), and the opportunity to spend time through the member directory and to look understand the broader impact of my work for jobs in the field through the jobs board. with other young scientists certainly made in the scientific community. I enjoyed this an experience I will remember. The meeting was very beneficial to my attending other talks and was encouraged research. The poster session provided that I could understand and learn from Meeting people on both a professional a menagerie of different research and a them even as an undergraduate student. I and personal level will have a tremendous unique opportunity to ask all my burning enjoyed interacting with my mentor, my impact on my career as a scientist. The questions in close contact with prominent academic advisor and graduate students conference opened many doors for col- members and even some legends of the from my school who attended the confer- laboration and learning. It was a unique crystallography community. I presented a ence, and it was exciting to meet new opportunity to be able to discuss science poster on my research and serendipitously scientists and students in the field. I was with such a diverse group of students. met someone interested in doing theoretical even able to talk to several scientists about My presentation provided me with the calculations on my materials. I also took opportunities for graduate school. Some opportunity to demonstrate my knowledge advantage of the exhibition hall to learn fun aspects of the conference included and potential. It also enabled me to net- about all the latest instrumentation from the exploring New Orleans, eating Jambalaya, work with renowned experts in the field no-liquid-nitrogen-necessary cyro system and going to the conference social events. at this early stage of my career. It was to the new solid-state detectors to the latest Overall, it was a positive experience and therefore an important milestone for my dual anode sources. From shaking hands a wonderful trip! future working life in research.

43 ACA New Orleans - Travel Award Winners Winter 2011

Attending the people in attendance prior to the meeting, fessionals. I thought the attendance by ACA meeting in and I had a chance not only to catch up with graduate/undergraduate students my age New Orleans was them but also to meet many more. In fact, was appealing. The meeting sessions a great experi- I met more people and had more in-depth were well attended and well scheduled. ence. In particu- conversations with them than at larger At times I had difficulty figuring out lar, I especially (and ‘less intimate’) meetings, and many which sessions to attend since there were enjoyed attending of them will likely remain important con- so many quality presentations scheduled. the Fast Science, tacts throughout my professional career. Most importantly, the number of attendees Modern Aspects On a less academic note, the location was was excellent; an ACS meeting boasts of Crystal En- phenomenal. Having never been to New thousands of chemists, making it diffi- gineering, and Orleans, I was eager to see the city; and it cult to converse with professionals in the Small Molecule was just a short walk to explore the French field. The size of this meeting, as well as Molecular Ma- Quarter and Garden District, ride the ferry the atmosphere, made interactions more Courtnie Vogelsberg chines sessions. and the streetcar, and eat beignets, po’ boys, relaxed and enjoyable. Perhaps the only The work that was gumbo, and oysters. In short, anything shortcoming with the conference was the presented on nano- and pico- second time- I could want to do in the Big Easy was price; on top of the $200 registration fee, resolved x-ray diffraction was beautiful! practically around the corner (except pet tickets to the banquet and other events were Additionally, presenting my talk at the alligators, but I got to do that, too). extra. I feel privileged to have presented at Small Molecule Molecular Machines this conference, let alone receive a travel session was a great experience. I really I would like to thank the Synchrotron Radia- award and look forward to attending next enjoyed interacting with the audience year in Boston, MA. members and listening to their feedback. tion SIG for the honor I look forward to attending ACA meetings of receiving their Etter Having now in the future. Award and for the oppor- been actively in- tunity to be part of such volved in protein I applied for a diverse meeting crystallography for Lauren Hatcher a travel grant to program. I found a year, the ACA attend the ACA the Transactions symposium in honor of meeting provided meeting in New Philip Coppens particularly enjoyable, me with a great Orleans know- with a wonderful selection of interesting platform to expand ing that I would speakers. We were spoiled by a wealth of my understanding be unable to go exciting plenary speakers, whose inspir- of frontier studies without one. If I ing lectures made it worthwhile braving in the development got one, great; if an early 8 am start! Those early starts Mayank Aggarwal of both protein and not, no big deal. were made particularly challenging by the small molecules. It I’m glad I felt this temptation to enjoy the fabulous entertain- was the first conference I had been to since Clare Rowland way at the time: ment on offer in New Orleans both day and starting graduate school and I’m happy to If I had had any night, and particular thanks must go to the say I wasn’t disappointed. Meeting with sense of what I would have missed local organizers for hosting such a great some of the leaders in the field, listening by not attending, I would have been a conference in this vibrant and fascinating to some excellent talks and looking at how bundle of nerves waiting to hear back. city. I really enjoyed my first experience fast the technology is changing by visiting I had previously attended two national at an ACA meeting and look forward to the vendors exhibiting their latest products ACS meetings but had never been to a hopefully having the opportunity to attend was fascinating. It is meetings like these smaller conference, and I had no idea more meetings in the future. that bring students, post docs, professors, what a difference there would be. For one vendors and employers together and give thing, most of the sessions were pertinent The 2011 ACA meeting was one them an opportunity to interact in both a to me, and as a result most of the talks I professional and social setting. attended were right up my alley. A lot of of the best I’ve people must have felt that way because been to. I had the The poster session was another great way the sessions were all (remarkably) well- ability to interact of getting to know what others are doing attended. In fact, I had anticipated a small with esteemed pro- around the world. My poster was well at- turnout for my talk, as it fell on the last fessors in the field tended and at no point of time during my day of the conference, but I was surprised and was provided session was I without an audience. I won to find the room just as full as it had been a very comfort- one of the best poster awards and it instilled mid-meeting. Arguably more valuable than able environment in me great confidence for public speaking. attending talks, however, was the ability to to share my [naïve] I believe the meeting was very success- opinions among ful and I applaud the organizers for doing broaden and deepen my ties to the crystal- Christopher Kane lographic community. I knew a handful of well-respected pro- a great job.

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0764-OxCryo-ACA-01-09-09-v1.indd 1 14/9/09 22:10:47 ACA New Orleans - Travel Award Winners - USNCCr Madrid Grants Winter 2011

I am a gradu- Alex Vecchio (The State University of fellows.The US awardees were the first ate student from New York, Buffalo & The Hauptman). early career cohort attending the General Suranaree Univer- Furthermore, a one-on-one mentoring Assembly as observers. The USNCCr sity of Technology experience was also provided (pre, during, hopes this science policy experience in Thailand. This and after the Congress) to the early career facilitated the development of a future was the first time crystallographers. All the mentors were generation of crystallography leaders. I ever attended current or past UNSCCr members such Some of the many highlights the an ACA meeting as Miriam Rossi, Marvin Hackert, Joseph awardees listed when describing their and everything Ng, Peter Stephens, Victor G. Young, Chris impressions after the Congress were: about the meeting Cahill, Gloria Borgstahl, Angus Wilkinson, meeting foreign colleagues and potential impressed me and Brian Toby, Katherine Kantardjieff, Jim collaborators, discussing their research Orrassa In-Noi makes me want to Kaduk, Bernhard Rupp, Amy Sarjeant, with distinguished members of the inter- come again. The and George Phillips. national community, exposure to current meeting provided me with many op- On August 23rd, the USNCCr orga- international research, unique international portunities to interact with experts in the nized a mentoring dinner where Lesia perspectives on similar research topics, as overall field of crystallography and applied Crumpton-Young, who received in 2009 well as networking for collaborative op- materials chemistry. the prestigious Presidential Award for portunities and career development. The experience of seeing another coun- Excellence in Science, Mathematics, and “Attending international meetings is try and talking with internationally known Engineering Mentoring, gave a presenta- very important from my point of view be- scientists will certainly be beneficial for tion entitled You’ve Got the Power: Being cause it allows one to see what others are my professional growth. I learned about the Best Mentor. In addition, on August doing in other parts of the world in one’s research trends and updated myself on 24th, the USNCCr in cooperation with specific area of research. This is key for technology from the exhibit booths. I also the Spanish crystallography community advancement and research progress. The had a great experience sightseeing around organized a US-Spain reception that was cost of travel to such international meetings New Orleans. attended by 140 crystallographers from is prohibitive most of the time, so having the US, Spain, and Latin-America. The a travel fellowship helps tremendously in USNCCr Travel Grants to the Ma- goal of the event was to foster collabora- making the trip happen.” drid Congress tions between crystallographers in these regions, with many major professors and All awardees reflected on the importance This summer, the US National Com- of financial support received from NSF mittee for Crystallography (USNCCr) in their respective graduate students invited, including mentors and mentees. that made this travel fellowship program conjunction with the ACA organized a possible, noting that they would not have travel fellowship grant for US early career Finally, an IUCr Young Observers ex- been able to attend the Congress otherwise. scientists involved in crystallography re- perience was also provided to our travel Ana Ferraras search to present their work at the XXII Congress of the International Union for Crystallography (IUCr), held in Madrid, Spain, on August 22 – 30, 2011. The funding for the program was generously provided by the National Science Founda- tion, CHE-1118370. Fourteen fellowships were granted to the following early career scientists: Heba Abourahma (The College of New Jersey), Breann Brown (Brown University), Weim- ing Bu (University of Pennsylvania), Benjamin Frandsen (Brigham Young Uni- versity), Tara Michels-Clark (University of Tennessee), Gregory Halder (Argonne National Laboratory), Kathryn Hastie (The US Delegates to the IUCr Congress in Madrid from left to right: Victor Young Scripps Research Institute), Lyndal Jensen (University of Minnesota), Chris Cahill (George Washington University), Katherine (University of Minnesota), Melissa Menard Kantardjieff (Chair, California State Polytechnic University), Brian Toby (Argonne (Louisiana State University), Gary Nichol National Laboratory) and Joseph Ng (University of Alabama, Huntsville). (University of Arizona), Silvina Pagola (College of William and Mary), Jason Porta (University of Nebraska), Stacey Smith (Brigham Young University), and

46 Contributors to ACA Funds Winter 2011

2012 Award Winners

Etter Early Career Buerger Supper Warren Wood Emmanuel Skordalakes John Spence Ron Hamlin Paul Fenter Daniel Nocera

The ACA grate- M C. ETTER EARLY Raymond C Trievel Jr. Frank Milillo Connie Rajnak fully acknowledges CAREER Thomas R. Webb Connie Rajnak W Robert Scheidt Mark Whitener contributors to the Michael G Rossmann Nadrian C Seeman Victor Young various award funds Timothy Rydel George M Sheldrick William C Stallings Vukica Srajer LATIN AMERICAN M J. BUERGER Hugo Steinfink William C Stallings INITIATIVE Robert M Sweet Robert Stewart Edward Collins Doletha Szebenyi Robert M Sweet Jose Miguel Delgado Thomas C Terwilliger Thomas C Terwilliger Christer Aakeroy Mary DeLucia Dale Tronrud Dale Tronrud J Michael Bennett Graciela Diaz de Thomas R. Webb Thomas R. Webb Helen M Berman Delgado Winnie Wong-Ng Joel Bernstein William L Duax L. PAULING Doyle Britton Frode Mo Carolyn Brock Robert M Sweet A. L. PATTERSON William R Busing Doletha Szebenyi Rudolf Allmann Abraham Clearfield Thomas C Terwilliger Helen M Berman William L Duax Brian H Toby Abraham Clearfield Paula Fitzgerald Iris Torriani Philip Coppens Judith C Gallucci Karl F Fischer Richard Gilardi Theodor Hahn Jane F Griffin I. FANKUCHEN Andrew Howard Lyndal Jensen Heinz Jagodzinski Helen M Berman Clara Kielkopf Abraham Clearfield Michael James Andrew J Allen Cheryl Klein Stevens David E Cox Carroll Johnson Helen M Berman Mariusz Krawiec David R Davies Judith Kelly Horace Carrell Roger Lalancette Robert Degeilh James Knox Abraham Clearfield James H Loehlin William L Duax William C Stallings Philip Coppens Edgar F Meyer David J Duchamp Hugo Steinfink Fred Dyda Bruce Noll Paula Fitzgerald Robert M Sweet Paula Fitzgerald William H Ojala Frank Fronczek Thomas C Terwilliger Frank Fronczek Pius S Padayatti Judith C Gallucci Thomas R. Webb Helen M Berman Richard Gilardi Connie Rajnak Richard Gilardi Bernhardt J Wunsch Robert H Bragg Jenny Glusker Timothy Rydel Kenneth Hardcastle Bruce W Brown Philip W Hemily Carl H Schwalbe Hakon Hope Donald Caspar W G J Hol Dmitriy Soldatov Andrew Howard Abraham Clearfield Xinhua Ji Leonard J Soltzberg Carol P Huber Philip Coppens Alan D Mighell Vukica Srajer Thomas Hurley Hellmut J M. Gary Newton William C Stallings Steven Jordan Juretschke Bruce Noll Edwin Stevens Pavol Juhas J Lawrence Katz C E Nordman Robert M Sweet Hellmut J Juretschke Thomas C Terwilliger Eaton E Lattman Edward Prince

47 Contributors to ACA Funds Winter 2011

Pavel Karen Steven Jordan B. E. WARREN K. N. TRUEBLOOD BOB BAU Clara Kielkopf Pavol Juhas James Knox Judith Kelly Matt Larson James Knox Catherine L Lawson Thomas Laube Mark Mashuta Youli Li Bruce Noll Frode Mo John Barnes Richard Norwood Bruce Noll Michael Bedzyk Connie Rajnak Richard Norwood Robert H Bragg David Rose Pius S Padayatti Abraham Clearfield Frank J Rotella Erich F. Paulus Philip Coppens John Roudebush Marc Pusey David E Cox Lawrence S Bartell Timothy Rydel Connie Rajnak Takeshi Egami Helen M Berman Abraham Clearfield Michael R Sawaya David Rose Heinz Jagodzinski Joel Bernstein William L Duax Leroy W Schroeder Michael G Rossmann Youli Li Horst Borrmann Douglas M Ho Brahama D Sharma Frank J Rotella Leroy W Schroeder Doyle Britton Judith Kelly George M Sheldrick John Roudebush Lester Siegel (in Carolyn Brock Bruce Noll Harold G Smith Timothy Rydel memoriam) Horace Carrell John Roudebush William C Stallings Mark A Saper Robert M Sweet Abraham Clearfield Carl H Schwalbe Robert M Sweet Arthur Schultz Thomas C Terwilliger Charles L Coulter George M Sheldrick Thomas C Terwilliger Brahama D Sharma Thomas R. Webb Robert Degeilh Robert M Sweet Diana R Tomchick George M Sheldrick Winnie Wong-Ng Mark Whitener M Mercedes Silva David J Duchamp Thomas C Terwilliger Angus Wilkinson Edward Snell Frank Fronczek Thomas R. Webb Judith C Gallucci Winnie Wong-Ng David Worcester Vukica Srajer E. A. WOOD Guangteng Wu William C Stallings Jenny Glusker Hugo Steinfink Elizabeth J Goldsmith STUDENT TRAVEL Peter Stephens James A Golen Silver Honor Roll Sourav Adak Robert M Sweet Kenneth Hardcastle (donations of 500-1000) Ueli Aebi Thomas C Terwilliger Hakon Hope Christine Beavers Brian H Toby Carol P Huber The estate of Brad Bennett Diana R Tomchick Lyndal Jensen Lester Siegel Helen M Berman Marie-Claire McKenna Lisa A Johnson Jeffrey T Bolin Joseph Wedekind Richard E Marsh Richard G Brennan Mark Whitener Emily Maverick Bruce Noll Roger Burnett Carrie Wilmot S C Abrahams Charles W Carter Amanuel Zellelow Connie Rajnak Lawrence S Bartell Brahama D Sharma Abraham Clearfield Helen M Berman Edward Collins SUPPER George M Sheldrick Abraham Clearfield Anthony Spek David E Cox Abraham Clearfield Melinda Dixon Douglas Davies Andrew Howard William C Stallings Richard Gilardi Robert M Sweet Nicholas Deifel Carol P Huber Ethan A Merritt Jeffrey Deschamps James Knox Thomas C Terwilliger Bruce Noll Ivan Vorontsov William L Duax Masahi Miyano Edward Prince Drake S Eggleston Bruce Noll Thomas R. Webb Connie Rajnak Mark Whitener Ulrich Englich Robert M Sweet Timothy Rydel Klaus Fleischmann Thomas C Terwilliger James L Smith J. Flippen-Anderson Thomas R. Webb William C Stallings Frank Fronczek Robert M Sweet Judith C Gallucci Thomas C Terwilliger Nick Gerasimchuk Richard Gilardi John Helliwell HISTORY Thomas Hurley J. Flippen-Anderson Semra Ide T Iverson Michael James

48 ACA 2012 - Boston - Preview Winter 2011

July 28 - August 1, 2012 Westin Waterfront Hotel Boston, Massachusetts Deadlines: Abstracts: March 31, 2012 Local Chair - Peter Müller Travel Grant Applications: March 31, 2012 [email protected] Advance Registration: May 31, 2012 Hotel Reservations: July 5, 2012 Abstracts accepted online only 40% of all talks will be from contributed abstracts Submit abstracts - Register - Full call for papers www.amercrystalassn.org/2012-meeting-homepage Sponsorship Opportunities www.amercrystallasssn.org/2012-sponsorship Information for Exhibitors Program Chair - Bruce Foxman www.amercrystallasssn.org/2012-exhibits [email protected]

Workshops

Refmac and Coot Organizers: Paul Emsley & Garib Murshudov

Structure Refinement and Disorder Modeling with OLEX2 Organizer: Ilia Guzei

Modeling Refinement of Nanoparticle Structures from Diffraction Data Program Chair - Bruce Noll Organizers: Thomas Proffen, Katherine Page & Reinhard Neder [email protected]

Crystallography - World of Wonders (K-12 teachers) Organizers: Cora Lind & Claudia Rawn Award Symposia

Buerger Award in honor of John Spence Warren Award in honor of Paul Fenter Suppper Instrumentaion Award in honor of Ron Hamlin Poster Chair - Ilia Guzei Margaret C. Etter Early Career Award in honor of Emmanuel Skordalakes [email protected] Transactions Symposium

Transformations and Structural Oddities in Molceulcar Crystals In Honor of Bruce M. Foxman Organizers: Kraig wheeler, Magali Hickey & Gracia Diaz de Delgado

Plenary Lecture Session Photos - Jeff Deschampdes- Don Caspar - The History of Structural Biology [email protected] Banquet Speaker Daniel Nocera - 2011 Wood Award Recepient

49 ACA 2012 - Boston - Preview Winter 2011

Microsymposia

SAS Macromolecular Science with Scattering Methods – Chair: Xiaobing Zuo Functional Nanomaterials – Chairs: Kevin Yager & Tad Koga Precipitates and Voids in Advanced Materials – Chair: Ken Littrell Complementary Techniques in Structural Biology – Chairs: Eddie Snell & Arwen Pearson BioMac Structural Genomics for the Home Lab – Chair: Ward Smith Structural Approaches to Enzyme Mechanisms – Chairs: Karen Allen BioMac and YSSIG Exciting Sructures – Chairs: Eric Armstrong & Graeme Conn Data Collection with the Pros – Chairs: Ed Collins & Andrew Torelli Structural Enzymology – Biology: Chairs: Zac Wood & Cynthia Stauffacher BioMac and Synchrotron Radiation Damage – Chairs: Stephan Ginell &Ana Gonzalez Membrane Proteins from Start to Finish – Chair: Vadim Cherezov Extended Wavelength X-ray Crystallography – Chairs: B.C. Wang & Bob Fischetti Service & Small Molecule 25 Years of Service Crystallography: Past and Future – Chairs: Ken Haller & Curt Haltiwanger YSSSIG Etter Early Career Award Symposium – Chairs: Eric Montemayor & Yulia Sevryugina Small Molecule Important Science From Small Molecule Structures – Chairs: Larry Falvello & Alberto Albinati Cool Structures – Chairs: Xiaoping Wang & Jeanette Krause GIG, Small Molecule and Continuing Education Protein and Small Molecule Crystallography at Undergraduate Institutions: Research, Pedagogy and Professional Development – Chairs: Kraig Wheeler & Roger Rowlett Service Would you Publish This? – Chair: Carla Slebodnick Synchrotron Advanced Hardware and Applications – Chair: John Rose SAS & Synchrotron Emerging Sources: Theory and Practice (3 sessions) – Chairs: Marius Schmidt, Yun-Xing Wang, Byeongdu Lee, Lin Yang, Volker Urban & Keith Moffat GIG General Interest – Chairs: Allen Oliver, Jeanette Krause Fiber, SAS, BioMac, Synchrotron and Neutron Fibril-Forming Pathological Peptides: Prions, Amyloids, and "Friends" – Chairs: Olga Antipova & Joseph Orgel Materials, Neutron, Powder and SAS Materials For a Sustainable Future (2 sessions) – Chairs: Greg Halder, Andrey Yakovenko &Venkatesh Pignali Materials, Neutron, and Powder Local Structure/Partially Ordered Systems – Chairs: Thomas Proffen & Katherine Page In Operando/In Situ/ Parametric Studies – Chair: Antonio Dos Santos Moreira Functional and Emerging Materials and Technology (2 sessions) – Chairs: Jim Kaduk & Xiaoping Wang Phase Transitions in Inorganic Systems – Chair: Branton Campbell Magnetic Materials – Chair: Ashfia Huq Industrial and Small Molecule Crystallographic Information in Pharmaceutical Res and Dev (2 sessions) – Chairs: Magali Hickey & Matt Peterson Industrial and BioMac Protein Structure Determination in Industry – Chairs: Stephen Burley & Paul Swepston Service and GIG Public Domain Software – Chairs: Xiaoping Wang & Nigam Rath BioMac, Synchrotron and Canadian Division Complementary Methods – Chair: Michel Fodje Fiber, SAS, Synchrotorn, Neutron, Service, and Canadian Division Flesh and Blood: Intact and In Situ Connective Tissue Diffraction Studies - Chairs: Joseph Orgel & Olga Antipova

50 ACA 2012 - Boston - Preview Winter 2011

ACA Boston - July 28 - August 1, 2012 Registration fees Who Needs to Register : Everyone must submit a registration form (including invited speakers) with the appropriate fee. Category Early Late New Schedule: The 2012 Meeting will have a 4-day, 5 concurrent session pattern such that there will still be as many talks (before May 31) (after May 31) as during a 5 day meeting. The meeting will start with workshops Regular Member $500 $700 on Saturday, July 28, and scientific sessions on Sunday, July 29 Retired Member $195 $295 and will end on Wednesday, August 1, after the Awards Banquet. Post doc Member $250 $350 YSSIG Activities: Following a series of well-received events Student Member $195 $295 and sessions at the meeting in New Orleans, the YSSIG is planning Nonmember* $700 $950 several events for Boston. The most popular elements of the Post doc Nonmember* $350 $450 YSSIG Mixer and the Mentor/Mentee Dinner will be combined Student Nonmember* $285 $385 into a single event designed to promote professional networking Guest** $ 65 $ 65 and communication between younger and more established ACA members. Details on the exact time and venue will be Students / Others posted to the meeting website. For those interested in professional development, we hope to fit in a 'Professional Odysseys' panel WK.01 Refmac and Coot $100 / $140 that will comprise 3-4 crystallographers who have pursued different career paths. They will discuss their experiences, give advice and answer questions. Several sessions at the upcoming WK.02 Structure Refinement $130 / 170 meeting are being co-sponsored by YSSIG including a follow-up and Disorder Modeling with OLEX2 (fee includes lunch) to the popular "Blackboard Session" held in New Orleans (hybrid workshop/lecture session) that will focus on practical aspects of WK.03 Modeling and Refinemen t $100 / 140 data collection and maximizing data quality at the beamline with of Nonoparticle Structures from Diffraction Data the crystals you've got. Finally, we will host another "Insider's Guide" to the meeting, complete with tips to maximize the impact WK.04 Crystallography - World of Wonders of your attendance and interests in getting involved as a young (free for High School Teachers) scientist or mentor in the ACA. Obtaining a VISA: Advanced planning by foreign travelers is Workshop fees will increase after May 31, 2012 critical. Not all foreign attendees will need a VISA, however if one is needed: Applications should be made 90 days in advance Social events of the travel date. For further information contact: the US Department of State (travel.state.gov/visa/visa_1750.html) . Opening Mixer included in reg. fee Staying Green: As in New Orleans the full set of abstracts will Banquet $70 ($35 students) be distributed only on CDs with a hardcopy Program Schedule. YSSIG Event TBD Hotel Update: In an effort to reduce housing costs we have renogiated the contract with the Sheraton to include FREE WI-FI * The nonmember registration fee includes a complimentary in the sleeping rooms. The rates at the Sheraton are competetive one year ACA membership. Those registering as with other properties in the vicinity. We are able to offer these nonmember post docs or nonmember students must include rates by committing to fill a certain number of rooms. Staying in documentation of this status with the registration form. the conference hotel helps us meet our room block which also brings with it the free meeting space that helps keep registration **Guest registration includes Opening Reception and Exhibit fees in line and allows us to offer the many 'extras' you have come Show. to know and love. Register on-line or download forms to register by fax or mail. All of our contracts include a number of lower cost rooms available to students. Room sharing can make them even more www.amercrystalassn.org/content/pages/2011-homepage reasonable - use the Room Sharing feature under accommodations Questions: [email protected] on the meeting web site. Meeting Sponsors (as of 12/1/2011) As further incentive to stay in the conference hotel a number of lucky attendees will be selected at random to receive one nights Diamond IUCr accommodation free! Ruby Dectris Financial support: Young scientists will able to apply for travel support. Applications should be made by the abstract deadline on Sapphire Avanti the meeting web site. The Organizing Committee will observe the basic policy of NOTE: Daniel Nocera (MIT, winner of the 2011 Wood non-discrimination that is in accordance with the statutes of the Science Writing Award, will be at the meeting in Boston to International Union. receive the Award and present a talk at the banquet.

51 Meetings Calendar - ACA Small Molecule Course 2012 Winter 2011

MARCH 2012 2012 ACA Summer Chemical Crystallography 8-16 32nd Berlin School on Neutron Scattering. Lise Meitner Course has a New Home Campus/Helmholtz-Zentrum Berlin fur Materialien und The 10-day course will be offered from June 18 through June Energie. [email protected] 27, 2012 at the University of Notre Dame in South Bend, Indiana, USA. South Bend is about 80 miles east of Chicago, IL and 100 19-23 ICDD Spring Meeting, ICDD miles north of Indianapolis, IN. The course will emphasize both Headquarters, Newtown Square, PA. Spot the difference? theoretical and practical aspects of chemical crystallography; diffraction theory, symmetry operations, structure solution and 26-27 Small Molecule Interactions Internat'l Symposium, Two protein crystals grow in the same drop. One Ruhr Universität Bochum, Germany refinement, powder diffraction techniques and high energy sources www.rub.de/smi Contact Vera Vasy- are some of the topics that will be discussed. No prior knowledge diffracts, one doesn’t. You have one chance of lyeva: [email protected] or Sebastian of crystallography is expected from attendees. However, a good Marquardt: [email protected] understanding of undergraduate level chemistry, physics and success, as disturbing the drop means the second mathematics is desirable. Attendees are advised to read either: “Crystal Structure Analysis: A Primer, 3rd Ed.” by Jenny P. crystal dies. Which would you choose? JULY 2012 Glusker and Kenneth N. Trueblood (Oxford Univ. Press, 2010) nd 28-2 ACA2012, Westin Boston Water- or “Crystal Structure Determination, 2 Ed.” by Werner Massa front Hotel, Boston, MA. See pp 51-53 (Springer, 2004) as prefaces for the course. TAKE THE AGILENT PX SCANNER www.amercrystalassn.org The organizers are aiming for a total of 25 attendees. In CRYSTAL CHALLENGE AT previous years there has been a broad demographic of students AUGUST 2012 from both the US and abroad with affiliations in academia, www.agilent.com/chem/crystalchallenge 7-11 ECM27 27th European Crystallog- government and industry. Anyone interested in the course is raphy Meeting, Bergen, Norway. encouraged to apply. The faculty will consist of at least 10 ecm27.ecanews.org/ experienced crystallographers with backgrounds spanning corporate to industrial to academia. Tuition will be set at $350 SEPTEMBER 2012 (or $850 for attendees with an industrial affiliation). Housing will be available on-site at Notre Dame for approximately $500 9-13 EMC 2012, European Mineralogi- for the entire course for double occupancy. A wide variety of cal Conference, at Johann Wolfgang dining options are available on campus. Goethe-University, Frankfurt, Germany. Scholarships will be available to approximately 12 eligible attendees based on the student’s scientific ability and expected DECEMBER 2012 benefits obtained from the course. Primarily the course is 20-24 AsCA’12. Adelaide, Australia. a graduate level course, however, applications from strong www.asiancrysassn.org undergraduates will be considered. The organizers wish to encourage international students to apply. Instrumentation at the University of Notre Dame that JANUARY 2013 will be available for the course includes three single crystal 8-13 10th NCCR Pratical Course & 3rd Winter diffractometers operating both molybdenum and copper radiation School: Introduction to Biomolecular and two powder diffractometers (one bench-top and one full- Modelling, Kandersteg, Switzerland. Contact size floor mount). Computer support will be provided by the Sraboni Ghose, U Zurich Winterthurerstrasse 190 CH - 8057 university with computing resources allocated to each student. Zurich. All commonly used crystallographic software (SHELXTL, GSAS/EXPGUI, FullProf, CRYSFIRE, CRYSTMOL, OLEX- JULY 2013 2, shelxLe, TOPOS) and databases (CSD and ICDD) will be available for use. 20-24 ACA 2013 will be back in Hawaii at the Sheraton The course registration form and additional information Waikiki regarding the course are available at the course website: www. acasummercourse.net. Completed application forms must be AUGUST 2014 received by one of the organizers: Allen Oliver, Department 5-12 XXIII Congress and General Assembly of Chemistry and Biochemistry, University of Notre Dame, © Agilent Technologies, Inc. 2011 of the IUCr, Montreal, Quebec, Canada. Notre Dame, IN 46556, USA; Amy Sarjeant or Charlotte Stern, www.iucr2014.org/ Department of Chemistry, Northwestern University, Evanstown, IL 60208, USA either by post, or electronically via: info@ acasummercourse.org. International students may be accepted early to assist in preparation time for travel visa applications.

Allen Oliver, Amy Sarjeant and Charlotte Stern

Agilent 'DPS' Adverts - Letter.indd 1 10/5/11 15:30:31 Spot the difference? Two protein crystals grow in the same drop. One diffracts, one doesn’t. You have one chance of success, as disturbing the drop means the second crystal dies. Which would you choose?

TAKE THE AGILENT PX SCANNER CRYSTAL CHALLENGE AT www.agilent.com/chem/crystalchallenge

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